Publications
PUBLICATIONS ACKNOWLEDGING COST XLIC ACTION CM1204 (Sorted by Impact Factor)
PUBLICATIONS ACKNOWLEDGING COST XLIC ACTION CM1204 (Sorted by date)
PUBLICATIONS ACCEPTED FOR THE SPECIAL ISSUE IN PCCP
OTHER RELEVANT PUBLICATIONS FROM PARTICIPANTS IN THE COST XLIC ACTION PUBLISHED IN 2017
OTHER RELEVANT PUBLICATIONS FROM PARTICIPANTS IN THE COST XLIC ACTION PUBLISHED IN 2016
OTHER RELEVANT PUBLICATIONS FROM PARTICIPANTS IN THE COST XLIC ACTION PUBLISHED IN 2015
OTHER RELEVANT PUBLICATIONS FROM PARTICIPANTS IN THE COST XLIC ACTION PUBLISHED IN 2014
PUBLICATION ACKNOWLEDGING COST XLIC ACTION CM1204 (Sorted by Impact Factor)
- A. Martin-Somer, M. M. Montero-Campillo, O. Mo, M. Yanez, I. Alkorta, and J. Elguero, “Some Interesting Features of Non-Covalent Interactions,” Croatica Chemica Acta, vol. 87, iss. 4, pp. 291-306, 2014.
[Bibtex]@article{0.73, author = {Martin-Somer, A. and Montero-Campillo, M. M. and Mo, O. and Yanez, M. and Alkorta, I. and Elguero, J.}, title = {Some Interesting Features of Non-Covalent Interactions}, journal = {Croatica Chemica Acta}, volume = {87}, number = {4}, pages = {291-306}, note = {ISI Document Delivery No.: AZ7QY Times Cited: 0 Cited Reference Count: 58 Martin-Somer, Ana Merced Montero-Campillo, M. Mo, Otilia Yanez, Manuel Alkorta, Ibon Elguero, Jose Ministerio de Economia y Competitividad [CTQ2012-35513-C02]; Project MADRISOLAR2 of the Comunidad Autonoma de Madrid [S2009PPQ/1533]; Consolider on Molecular Nanoscience [CSC2007-00010]; CMST COST Action [CM1204]; Ministerio de Economia y Competitividad of Spain This work has been partially supported by the Ministerio de Economia y Competitividad (Project No. CTQ2012-35513-C02), the Project MADRISOLAR2, Ref.: S2009PPQ/1533 of the Comunidad Autonoma de Madrid, by Consolider on Molecular Nanoscience CSC2007-00010, and by the CMST COST Action CM1204. AMS acknowledges a FPI contract from the Ministerio de Economia y Competitividad of Spain. A generous allocation of computing time at the CTI (CSIC) and at the CCC of the UAM is also acknowledged. Croatian chemical soc Zagreb}, abstract = {Interactions between closed-shell systems exhibit some common features, four of which are particularly strong for beryllium bonds: geometrical distortion, cooperativity, changes in intrinsic reactivity and changes in the magnetic properties of the interacting subunits, which reflect the perturbations of their electron densities through polarization effects. Structural changes lead to interaction energies that can only be adequately accounted for when the effects of the distortion on the intrinsic reactivity of the system, and not only its deformation energy, are taken into consideration. Self-assembling of ditopic systems may lead to n-mers stabilized by strong cooperative effects. Chemical shifts and coupling constants also reflect the perturbations of the electron density and accordingly cooperative effects. These four features are common to any interaction involving two closed-shell systems, one acting as Lewis acid and the other as Lewis base, and the only difference between the nature of the interactions is quantitative.}, ISSN = {0011-1643}, URL = {://WOS:000348414100004}, year = {2014}, type= {Article}, } -
![[DOI]](https://xlic.qui.uam.es/wp-content/plugins/papercite/img/external.png)
J. F. Gal, M. Yanez, and O. Mo, “Aluminum monocation basicity and affinity scales,” European Journal of Mass Spectrometry, vol. 21, iss. 3, pp. 517-532, 2015.
[Bibtex]@article{1.00, author = {Gal, J. F. and Yanez, M. and Mo, O.}, title = {Aluminum monocation basicity and affinity scales}, journal = {European Journal of Mass Spectrometry}, volume = {21}, number = {3}, pages = {517-532}, note = {ISI Document Delivery No.: CW2MK Times Cited: 0 Cited Reference Count: 67 Gal, Jean-Francois Yanez, Manuel Mo, Otilia French National Agency for Research (ANR) [ANR-13-BS07-0009-01]; Ministerio de Economia y Competitividad [CTQ2012-35513-C02-01, CTQ2013-43698-P]; STSM COST Action [CM1204]; Project FOTOCARBON-CM of the Comunidad Autonoma de Madrid [S2013/MIT-2841] J.F.G. thanks the French National Agency for Research (ANR) (grant ANR-13-BS07-0009-01) for partial support of this work. This work has also been partially supported by the Ministerio de Economia y Competitividad (Projects No. CTQ2012-35513-C02-01 and CTQ2013-43698-P), by the STSM COST Action CM1204, and by the Project FOTOCARBON-CM S2013/MIT-2841 of the Comunidad Autonoma de Madrid. Computational time at Centro de Computacion Cientifica (CCC) of Universidad Autonoma de Madrid is also acknowledged. We sincerely thank Professor Christian Laurence for helpful discussions. Im publications W sussex Si}, abstract = {The experimental aspects of the determination of thermochemical data for the attachment of the aluminum monocation Al+ to neutral atoms and molecules are reviewed. Literature aluminum cation affinities (enthalpy scale) and basicities (Gibbs energy scale) are tabulated and discussed. Ab initio quantum chemical calculations at the G4 level on 43 adducts provide a consistent picture of the energetics of the adducts and their structures. The Al+-ligand bonding is analyzed in terms of natural bond orbital and atom-in molecule analyses. A brief comparison of the Al+ basicity scales and other gas-phase cation basicities is presented.}, ISSN = {1469-0667}, DOI = {10.1255/ejms.1321}, URL = {://WOS:000364826200045}, year = {2015}, type= {Article}, } - H. Bachau, M. Dondera, and V. Florescu, “Stimulated Compton scattering of soft X-ray radiation by hydrogen,” Journal of Modern Optics, vol. 63, iss. 4, pp. 402-410, 2016.
[Bibtex]@article{1.01, author = {Bachau, H. and Dondera, M. and Florescu, V.}, title = {Stimulated Compton scattering of soft X-ray radiation by hydrogen}, journal = {Journal of Modern Optics}, volume = {63}, number = {4}, pages = {402-410}, note = {ISI Document Delivery No.: DC2YB Times Cited: 0 Cited Reference Count: 22 Bachau, H. Dondera, M. Florescu, V. European Science Foundation Research Networking Program SILMI; COST Action [CM1204]; ANCS through CNCS-UEFISCDI [1 RNP/2012] The authors thank the University of Bordeaux for providing access to the Mesocentre de Calcul Intensif Aquitain (MCIA). They also acknowledge the support of the European Science Foundation Research Networking Program SILMI, the COST Action CM1204 (Xlic) and the Contract No. 1 RNP/2012 from ANCS through CNCS-UEFISCDI. Taylor & francis ltd Abingdon Si}, abstract = {We extend our previous studies of stimulated Compton scattering (SCS) of X-ray [H. Bachau, M. Dondera andV. Florescu, Phys. Rev. Lett. 2014, 112, 073001 and M. Dondera and V. Florescu, H. Bachau Phys. Rev. A 2014, 90, 033423] to the case of soft X-ray domain. We consider the ionization of the hydrogen atom interacting with a coherent superposition of two pulses in the frequency range of few hundreds of eV's. We use the two theoretical approaches developed in previous works, i. e. the resolution of the time dependent Schrodinger equation and an approach based on perturbation theory. After a detailed analysis of the electron spectrum for (h) over bar omega(1) = 15 a. u., (h) over bar omega(2) = 14 a. u., we mainly focus on SCS. We present photoelectron energy distributions, ionization rates and angular distributions at various relative directions of propagation of the pulses. SCS angular distributions are also shown for (h) over bar omega(1) = 10 a. u., (h) over bar omega(2) = 9 a. u. Finally, we present new analytic formula, based on perturbation theory, describing SCS at threshold ((h) over bar omega(1) -(h) over bar omega(2) = 0.5 a. u.), i. e. for zero final electron energy.}, ISSN = {0950-0340}, DOI = {10.1080/09500340.2015.1064549}, URL = {://WOS:000369083600011}, year = {2016}, type= {Article}, } - E. Rasanen, A. Putaja, and Y. Mardoukhi, “Optimal control strategies for coupled quantum dots,” Central European Journal of Physics, vol. 11, iss. 9, pp. 1066-1073, 2013.
[Bibtex]@article{1.08, author = {Rasanen, E. and Putaja, A. and Mardoukhi, Y.}, title = {Optimal control strategies for coupled quantum dots}, journal = {Central European Journal of Physics}, volume = {11}, number = {9}, pages = {1066-1073}, note = {ISI Document Delivery No.: 258ZD Times Cited: 1 Cited Reference Count: 39 Rasanen, Esa Putaja, Antti Mardoukhi, Yousof Academy of Finland; European Community's FP7 through the CRONOS project [280879]; COST Action [CM1204] This work was supported by the Academy of Finland and the European Community's FP7 through the CRONOS project, grant agreement no. 280879 and the COST Action CM1204 "XUV/X-ray light and fast ions for ultrafast chemistry (XLIC)". We are grateful to CSC - the Finnish IT Center for Science - for computational resources. Versita Warsaw}, abstract = {Semiconductor quantum dots are ideal candidates for quantum information applications in solid-state technology. However, advanced theoretical and experimental tools are required to coherently control, for example, the electronic charge in these systems. Here we demonstrate how quantum optimal control theory provides a powerful way to manipulate the electronic structure of coupled quantum dots with an extremely high fidelity. As alternative control fields we apply both laser pulses as well as electric gates, respectively. We focus on double and triple quantum dots containing a single electron or two electrons interacting via Coulomb repulsion. In the two-electron situation we also briefly demonstrate the challenges of timedependent density-functional theory within the adiabatic local-density approximation to produce comparable results with the numerically exact approach.}, ISSN = {1895-1082}, DOI = {10.2478/s11534-013-0277-2}, URL = {://WOS:000327496300003}, year = {2013}, type= {Article}, } - E. Giglio, R. D. DuBois, A. Cassimi, and K. Tokesi, “Low energy ion transmission through a conical insulating capillary with macroscopic dimensions,” Nuclear Instruments & Methods in Physics Research Section B-Beam Interactions with Materials and Atoms, vol. 354, pp. 82-85, 2015.
[Bibtex]@article{1.12, author = {Giglio, E. and DuBois, R. D. and Cassimi, A. and Tokesi, K.}, title = {Low energy ion transmission through a conical insulating capillary with macroscopic dimensions}, journal = {Nuclear Instruments & Methods in Physics Research Section B-Beam Interactions with Materials and Atoms}, volume = {354}, pages = {82-85}, note = {ISI Document Delivery No.: CK4KY Times Cited: 0 Cited Reference Count: 28 Giglio, E. DuBois, R. D. Cassimi, A. Tokesi, K. TeT [TeT_12_FR-1-013-0007]; Hungarian Scientific Research Fund OTKA [NN 103279]; COST Action [CM1204] This work was supported by the TeT Grant No. TeT_12_FR-1-013-0007, by the Hungarian Scientific Research Fund OTKA No. NN 103279 and by the COST Action CM1204 (XLIC). Elsevier science bv Amsterdam}, abstract = {Transmission of 1 keV single charged nitrogen ions through a macroscopic tapered borosilicate glass capillary is studied theoretically and experimentally. Measured time trend of the transmission for different low beam intensities are given. They are compared to realistic microscopic calculation that allows simulating the transmission of charged particles through a conical capillary with macroscopic dimensions. We show clear evidence that a low energy ion beam with intensities in the pA range can be transmitted and focused through tapered macroscopic insulator capillaries. (C) 2014 Elsevier B.V. All rights reserved.}, ISSN = {0168-583X}, DOI = {10.1016/j.nimb.2014.11.056}, URL = {://WOS:000356193900019}, year = {2015}, type= {Article}, } - M. Wiatr, P. Jasik, and J. E. Sienkiewicz, “The adiabatic potentials of low-lying electronic states of the NaRb molecule,” Physica Scripta, vol. 90, iss. 5, 2015.
[Bibtex]@article{1.13, author = {Wiatr, M. and Jasik, P. and Sienkiewicz, J. E.}, title = {The adiabatic potentials of low-lying electronic states of the NaRb molecule}, journal = {Physica Scripta}, volume = {90}, number = {5}, note = {ISI Document Delivery No.: CK8OX Times Cited: 0 Cited Reference Count: 37 Wiatr, M. Jasik, P. Sienkiewicz, J. E. Polish Ministry of Science and Higher Education We are grateful to Professor Hermann Stoll for hosting Marcin Wiatr at the University of Stuttgart and discussing some technical aspects of the calculationsc with him. This work was carried out within the COST Action CM1204 'XUV/X-ray light and fast ions for ultrafast chemistry (XLIC)' of the European Community, and partially supported the Polish Ministry of Science and Higher Education. Calculations were carried out at the Academic Computer Center in Gdansk. Iop publishing ltd Bristol}, abstract = {Adiabatic potential energy curves and spectroscopic constants have been calculated for the NaRb molecule. The results of ten states of the symmetry Sigma(+), six states of the symmetry Pi, and two states of the symmetry Delta are obtained by the nonrelativistic quantum chemical method used with pseudopotentials describing the interaction of valence electrons with atomic cores. Analysis is based on a comparison with the results of other theoretical and experimental studies.}, ISSN = {0031-8949}, DOI = {10.1088/0031-8949/90/5/054012}, URL = {://WOS:000356498700013}, year = {2015}, type= {Article}, } - M. C. Bacchus-Montabonel, “Conformation and orientation dependence in ion-induced collisions with DNA and RNA building blocks,” European Physical Journal D, vol. 69, iss. 4, 2015.
[Bibtex]@article{1.22, author = {Bacchus-Montabonel, M. C.}, title = {Conformation and orientation dependence in ion-induced collisions with DNA and RNA building blocks}, journal = {European Physical Journal D}, volume = {69}, number = {4}, note = {ISI Document Delivery No.: CF8KE Times Cited: 0 Cited Reference Count: 52 Bacchus-Montabonel, Marie-Christine HPC resources of CCRT/CINES/IDRIS by GENCI (Grand Equipement National de Calcul Intensif) [2014-(i2014081566)]; COST actions [MP1002 Nano-IBCT, CM1204 XLIC] We acknowledge support from the HPC resources of CCRT/CINES/IDRIS under the allocation 2014-(i2014081566) made by GENCI (Grand Equipement National de Calcul Intensif) as well as from the COST actions MP1002 Nano-IBCT and CM1204 XLIC. Springer New york}, abstract = {Action of radiations on biological tissues is of major concern in cancer therapy development. Understanding the mechanisms involved at the molecular level in such reactions may be of crucial interest. In particular ion-induced ionization processes appear at the early stage of damage and a detailed analysis has been performed on the charge transfer dynamics of carbon ions with the different DNA and RNA building blocks in order to analyze their respective behavior in ion-induced collisions. We have considered the pyrimidine nucleobases uracil and thymine and the 5-halouracil molecules corresponding to the same skeleton, as well as the sugar moiety 2-deoxy-D-ribose. The calculations have been performed by means of ab initio quantum chemistry molecular methods followed by a semi-classical collision treatment in a wide collision energy range. Considerations of the structure of the biological target as well as analysis of the anisotropy of the process have been performed. The comparison with proton collisions has been developed with regard to previous results. Qualitative trends of interest for DNA building blocks damage may be pointed out.}, ISSN = {1434-6060}, DOI = {10.1140/epjd/e2015-60049-0}, URL = {://WOS:000352807200003}, year = {2015}, type= {Article}, } - K. Saha, R. Benmaimon, A. Prabhakaran, M. L. Rappaport, O. Heber, D. Schwalm, and D. Zajfman, “Position information by signal analysis in real time from resistive anode microchannel plate detector,” Journal of Instrumentation, vol. 11, 2016.
[Bibtex]@article{1.31, author = {Saha, K. and Benmaimon, R. and Prabhakaran, A. and Rappaport, M. L. and Heber, O. and Schwalm, D. and Zajfman, D.}, title = {Position information by signal analysis in real time from resistive anode microchannel plate detector}, journal = {Journal of Instrumentation}, volume = {11}, note = {ISI Document Delivery No.: EC0BV Times Cited: 0 Cited Reference Count: 23 Saha, K. Benmaimon, R. Prabhakaran, A. Rappaport, M. L. Heber, O. Schwalm, D. Zajfman, D. Nella Benoziyo Fund; COST XLIC Action [CM 1204]; Joseph Meyerhoff program This work was supported by Nella Benoziyo Fund and by COST CM 1204 XLIC Action. D.S. acknowledges support by Joseph Meyerhoff program. Iop publishing ltd Bristol}, abstract = {Resistive anode multichannel plate detectors are extensively used for imaging photons, electrons and ions. We present a method to acquire position information from such detector systems by considering simple parameters of the signals produced from the resistive anode encoder. Our technique is easy to implement and computes position in real time during experiments. Position information can be obtained using our method without the need for dedicated position analyser units.}, ISSN = {1748-0221}, DOI = {10.1088/1748-0221/11/07/t07006}, URL = {://WOS:000387763500006}, year = {2016}, type= {Article}, } - A. Castro, A. Rubio, and E. K. U. Gross, “Enhancing and controlling single-atom high-harmonic generation spectra: a time-dependent density-functional scheme,” European Physical Journal B, vol. 88, iss. 8, 2015.
[Bibtex]@article{1.35, author = {Castro, A. and Rubio, A. and Gross, E. K. U.}, title = {Enhancing and controlling single-atom high-harmonic generation spectra: a time-dependent density-functional scheme}, journal = {European Physical Journal B}, volume = {88}, number = {8}, note = {ISI Document Delivery No.: CN9BE Times Cited: 0 Cited Reference Count: 51 Castro, Alberto Rubio, Angel Gross, Eberhard K. U. European Commission within FP7 CRONOS project [280879]; European Research Council Advanced Grant DYNamo [ERC-2010-AdG-267374]; Spanish Grant [FIS2013-46159-C3-1-P, FIS2013-46159-C2-2-P]; Grupos Consolidados UPV/EHU del Gobierno Vasco [IT578-13]; COST Actions [CM1204, MP1306] This work was supported by the European Commission within the FP7 CRONOS project (Grant number 280879). A.R. acknowledges financial support from the European Research Council Advanced Grant DYNamo (ERC-2010-AdG-267374), Spanish Grant (FIS2013-46159-C3-1-P), Grupos Consolidados UPV/EHU del Gobierno Vasco (IT578-13), and COST Actions CM1204 (XLIC) and MP1306 (EUSpec). A.C. acknowledges support from the Spanish Grant FIS2013-46159-C2-2-P. All authors contributed equally to this article. Springer New york}, abstract = {High harmonic generation (HHG) provides a flexible framework for the development of coherent light sources in the extreme-ultraviolet and soft X-ray regimes. However it suffers from low conversion efficiencies as the control of the HHG spectral and temporal characteristics requires manipulating electron trajectories on attosecond time scale. The phase matching mechanism has been employed to selectively enhance specific quantum paths leading to HHG. A few important fundamental questions remain open, among those how much of the enhancement can be achieved by the single-emitter and what is the role of correlations (or the electronic structure) in the selectivity and control of HHG generation. Here we address those questions by examining computationally the possibility of optimizing the HHG spectrum of isolated hydrogen and helium atoms by shaping the slowly varying envelope of a 800 nm, 200-cycles long laser pulse. The spectra are computed with a fully quantum mechanical description, by explicitly computing the time-dependent dipole moment of the systems using a time-dependent density-functional approach (or the single-electron Schrodinger equation for the case of H), on top of a one-dimensional model. The sought optimization corresponds to the selective enhancement of single harmonics, which we find to be significant. This selectivity is entirely due to the single atom response, and not to any propagation or phase-matching effect. Moreover, we see that the electronic correlation plays a role in the determining the degree of optimization that can be obtained.}, ISSN = {1434-6028}, DOI = {10.1140/epjb/e2015-50889-7}, URL = {://WOS:000358739900001}, year = {2015}, type= {Article}, } - J. M. Bizau, D. Cubaynes, S. Guilbaud, N. El Eassan, M. M. Al Shorman, E. Bouisset, J. Guigand, O. Moustier, A. Marie, E. Nadal, E. Robert, C. Nicolas, and C. Miron, “A merged-beam setup at SOLEIL dedicated to photoelectron-photoion coincidence studies on ionic species,” Journal of Electron Spectroscopy and Related Phenomena, vol. 210, pp. 5-12, 2016.
[Bibtex]@article{1.44, author = {Bizau, J. M. and Cubaynes, D. and Guilbaud, S. and El Eassan, N. and Al Shorman, M. M. and Bouisset, E. and Guigand, J. and Moustier, O. and Marie, A. and Nadal, E. and Robert, E. and Nicolas, C. and Miron, C.}, title = {A merged-beam setup at SOLEIL dedicated to photoelectron-photoion coincidence studies on ionic species}, journal = {Journal of Electron Spectroscopy and Related Phenomena}, volume = {210}, pages = {5-12}, note = {ISI Document Delivery No.: DQ9XE Times Cited: 1 Cited Reference Count: 37 Bizau, J. M. Cubaynes, D. Guilbaud, S. El Eassan, N. Al Shorman, M. M. Bouisset, E. Guigand, J. Moustier, O. Marie, A. Nadal, E. Robert, E. Nicolas, C. Miron, C. Centre National de la Recherche Scientifique (CNRS, LURE Option 1); Triangle de la Physique (RTRA); Universite Paris-Sud (BQR) We would like to thank the SOLEIL staff for the high quality photon beam delivered by the storage ring and, with the ISMO technical staff, for their helpful assistance in the construction and the maintenance of the MAIA setup. We also acknowledge F. Penent and P. Lablanquie for their expert assistance during the experiments with the electron spectrometer. The building of the setup has been made possible thanks to substantial funding from the Centre National de la Recherche Scientifique (CNRS, LURE Option 1), the Triangle de la Physique (RTRA 2007) and the Universite Paris-Sud (BQR 2003). CM and CN acknowledge the European COST action CM1204-XUV/X-ray light and fast ions for ultrafast chemistry (XLIC). Elsevier science bv Amsterdam}, abstract = {We describe the merged-beam setup permanently installed on a dedicated optical branch of the PLEIADES beamline at SOLEIL, the French synchrotron radiation facility in St-Aubin, delivering photons in the 10-1000 eV photon energy range. The setup is designed both for photoion and photoelectron spectroscopy experiments on atomic and molecular ions. Ion spectrometry is dedicated to the deterrnination of absolute single and multiple photoionization cross sections. Electron spectroscopy brings additional information on the non-radiative decay of inner-vacancies produced in the photoionization processes and allows for the determination of partial cross sections. Efficient reduction of the background in the electron spectra is achieved by the use of the electron-ion coincidence technique. Examples of photoion and photoelectron spectra are given for the Xe5+ ion. (C) 2016 Elsevier B.V. All rights reserved.}, ISSN = {0368-2048}, DOI = {10.1016/j.elspec.2016.03.006}, URL = {://WOS:000379561800002}, year = {2016}, type= {Article}, } - F. F. de Carvalho, M. E. F. Bouduban, B. F. E. Curchod, and I. Tavernelli, “Nonadiabatic Molecular Dynamics Based on Trajectories,” Entropy, vol. 16, iss. 1, pp. 62-85, 2014.
[Bibtex]@article{1.5, author = {de Carvalho, F. F. and Bouduban, M. E. F. and Curchod, B. F. E. and Tavernelli, I.}, title = {Nonadiabatic Molecular Dynamics Based on Trajectories}, journal = {Entropy}, volume = {16}, number = {1}, pages = {62-85}, note = {ISI Document Delivery No.: 298RA Times Cited: 2 Cited Reference Count: 73 de Carvalho, Felipe Franco Bouduban, Marine E. F. Curchod, Basile F. E. Tavernelli, Ivano COSTactions [CM0702, CM1204]; Swiss National Science Foundation [200021-137717, 200021-146396] We are grateful to Jiri Vanicek and Tomas Zimmermann for providing us a version of their exact propagation code. COSTactions CM0702 and CM1204 and Swiss National Science Foundation grants 200021-137717 and 200021-146396 are acknowledged for funding and support. Mdpi ag Basel}, abstract = {Performing molecular dynamics in electronically excited states requires the inclusion of nonadiabatic effects to properly describe phenomena beyond the Born-Oppenheimer approximation. This article provides a survey of selected nonadiabatic methods based on quantum or classical trajectories. Among these techniques, trajectory surface hopping constitutes an interesting compromise between accuracy and efficiency for the simulation of medium-to large-scale molecular systems. This approach is, however, based on non-rigorous approximations that could compromise, in some cases, the correct description of the nonadiabatic effects under consideration and hamper a systematic improvement of the theory. With the help of an in principle exact description of nonadiabatic dynamics based on Bohmian quantum trajectories, we will investigate the origin of the main approximations in trajectory surface hopping and illustrate some of the limits of this approach by means of a few simple examples.}, ISSN = {1099-4300}, DOI = {10.3390/e16010062}, URL = {://WOS:000330340800004}, year = {2014}, type= {Review}, } - M. Hurtado, O. Mo, M. Yanez, B. Herrera, and A. Lamsabhi, “New insights into the gas-phase unimolecular fragmentations of Cysteine-Ca (2+) complexes,” Computational and Theoretical Chemistry, vol. 1047, pp. 38-46, 2014.
[Bibtex]@article{1.55, author = {Hurtado, M. and Mo, O. and Yanez, M. and Herrera, B. and Lamsabhi, A.}, title = {New insights into the gas-phase unimolecular fragmentations of Cysteine-Ca (2+) complexes}, journal = {Computational and Theoretical Chemistry}, volume = {1047}, pages = {38-46}, note = {ISI Document Delivery No.: AR1LX Times Cited: 0 Cited Reference Count: 39 Hurtado, Marcela Mo, Otilia Yanez, Manuel Herrera, Barbara Lamsabhi, Al Mokhtar Ministerio de Economia y Competitividad of Spain [CTQ2012-35513-C02-01]; CMST COST Action [CM1204]; Comunidad Autonoma de Madrid [S2009PPQ/1533]; FONDECYT [1120093]; ICM of Chile [120082] This work has been partially supported by the Ministerio de Economia y Competitividad of Spain (Project No. CTQ2012-35513-C02-01), by the CMST COST Action CM1204, and by the Project MADRISOLAR2, Ref.: S2009PPQ/1533 of the Comunidad Autonoma de Madrid and by FONDECYT 1120093 y el ICM No 120082 of Chile. Computational time at Centro de Computacion Cientifica (CCC) of Universidad Autonoma de Madrid is also acknowledged. MH wishes to dedicate this paper to the memory of Prof. Julio Guillermo Contreras Koder. Elsevier science bv Amsterdam}, abstract = {The dominant fragmentation processes in the gas phase of the doubly-charged complexes formed by the association of Ca2+ to cysteine, namely the loss of ammonia and the formation of ammonium ion, have been analyzed in detail in terms of the reaction force profiles, the chemical potential and the reaction electronic flux (REF) calculated at the B3LYP/6-311+G(d,p) level of theory. These analyses show that the investigated ammonia-loss processes can be classified as elementary reactions, whereas the Coulomb explosions yielding NH4+ + [CaC3H3O2S](+) include, at least two elementary steps. The variations of the chemical potential and in particular of the REF permits to identify very easily the subtle differences that exist between processes, such as the ammonia-loss ones which are apparently equal. The bond breaking and the bond formation processes can be followed through the evolution of the corresponding internuclear distances along the reaction coordinate; but the most precise information on where the bond formation or the bond fissions are complete is readily obtained by examining the derivatives of the corresponding bond orders along the reaction coordinate. (C) 2014 Elsevier B.V. All rights reserved.}, ISSN = {2210-271X}, DOI = {10.1016/j.comptc.2014.08.015}, URL = {://WOS:000343347800006}, year = {2014}, type= {Article}, } - A. Lindblad, J. Soderstrom, C. Nicolas, E. Robert, and C. Miron, “A multi purpose source chamber at the PLEIADES beamline at SOLEIL for spectroscopic studies of isolated species: Cold molecules, clusters, and nanoparticles,” Review of Scientific Instruments, vol. 84, iss. 11, 2013.
[Bibtex]@article{1.61, author = {Lindblad, A. and Soderstrom, J. and Nicolas, C. and Robert, E. and Miron, C.}, title = {A multi purpose source chamber at the PLEIADES beamline at SOLEIL for spectroscopic studies of isolated species: Cold molecules, clusters, and nanoparticles}, journal = {Review of Scientific Instruments}, volume = {84}, number = {11}, note = {ISI Document Delivery No.: 293OL Times Cited: 2 Cited Reference Count: 67 Lindblad, Andreas Soederstroem, Johan Nicolas, Christophe Robert, Emmanuel Miron, Catalin Agence Nationale de la Recherche (ANR) [ANR-07-NANO-0031]; Swedish Research Council (VR) [623-2009-779]; Knut and Alice Wallenberg foundation, Sweden Professor Eckart Ruhl is warmly acknowledged for having inspired and encouraged this development. We are grateful to Olivier Sublemontier, J. Brian, A. Mitchell, and their collaborators who supported the development and took part in the recording of the nanoparticle photoionization spectra shown. Guillaume Daniel is acknowledged for his contribution in the final mounting stage of the MPSC. The development has been performed at the PLEIADES beamline at the SOLEIL Synchrotron, France where the test experiments have also been performed (Proposal No. 99090106). The work with the MPSC has received funding from the Agence Nationale de la Recherche (ANR) under Grant No. ANR-07-NANO-0031, from the Swedish Research Council (VR Contract No. 623-2009-779), and from the Knut and Alice Wallenberg foundation, Sweden. C. M. acknowledges the European COST action CM1204 - XUV/X-ray light and fast ions for ultrafast chemistry (XLIC). Special thanks are extended from the whole team to the Mecaconcept company for all the constructive suggestions and their commitment to the project during the conception phase of the final mechanical design of the MPSC chamber. Amer inst physics Melville}, abstract = {This paper describes the philosophy and design goals regarding the construction of a versatile sample environment: a source capable of producing beams of atoms, molecules, clusters, and nanoparticles in view of studying their interaction with short wavelength (vacuum ultraviolet and x-ray) synchrotron radiation. In the design, specific care has been taken of (a) the use standard components, (b) ensuring modularity, i.e., that swiftly switching between different experimental configurations was possible. To demonstrate the efficiency of the design, proof-of-principle experiments have been conducted by recording x-ray absorption and photoelectron spectra from isolated nanoparticles (SiO2) and free mixed clusters (Ar/Xe). The results from those experiments are showcased and briefly discussed. (C) 2013 Author(s). All article content, except where otherwise noted, is licensed under a Creative Commons Attribution 3.0 Unported License.}, ISSN = {0034-6748}, DOI = {10.1063/1.4829718}, URL = {://WOS:000329982000006}, year = {2013}, type= {Article}, } - L. Santos, N. Iacobellis, M. Herman, D. S. Perry, M. Desouter-Lecomte, and N. Vaeck, “A test of optimal laser impulsion for controlling population within the N-s=1, N-r=5 polyad of (C2H2)-C-12,” Molecular Physics, vol. 113, iss. 24, pp. 4000-4006, 2015.
[Bibtex]@article{1.72, author = {Santos, L. and Iacobellis, N. and Herman, M. and Perry, D. S. and Desouter-Lecomte, M. and Vaeck, N.}, title = {A test of optimal laser impulsion for controlling population within the N-s=1, N-r=5 polyad of (C2H2)-C-12}, journal = {Molecular Physics}, volume = {113}, number = {24}, pages = {4000-4006}, note = {ISI Document Delivery No.: CY7LI Times Cited: 0 Cited Reference Count: 35 Santos, L. Iacobellis, N. Herman, M. Perry, D. S. Desouter-Lecomte, M. Vaeck, N. 'Wiener-Anspach' foundation (ACME project); FRS-FNRS of Belgium [I.I.S.N. 4.4504.10]; FRS-FNRS of Belgium; US Department of Energy, Office of Basic Energy Sciences [DE-FG02-90ER14151] This work was sponsored by the 'Wiener-Anspach' foundation (ACME project) and supported by the FRS-FNRS of Belgium [grant number I.I.S.N. 4.4504.10]. N. Iacobellis and L. Santos acknowledge an FRIA research grant from the FRS-FNRS of Belgium. M. Desouter-Lecomte thanks the FRS-FNRS of Belgium for a grant. We also thank the COST XLIC and MOLIM actions. This work has been performed within the French GDR 3575 THEMS. D.S. Perry acknowledges support from the US Department of Energy, Office of Basic Energy Sciences [grant number DE-FG02-90ER14151]. Taylor & francis ltd Abingdon Si}, abstract = {Optimal control theory has been employed to populate separately two dark states of the acetylene polyad, N-s = 1 and N-r= 5, by indirect coupling via the ground state. Relevant level energies and transition dipole moments are extracted from the experimental literature. The optimal pulses are rather simple. The evolution of the population is shown for the duration of the control process and also for the field-free evolution that follows the control. One of the dark states appears to be a potential target for realistic experimental investigation because the average population of the Rabi oscillation remains high and decoherence is expected to be weak.}, ISSN = {0026-8976}, DOI = {10.1080/00268976.2015.1102980}, URL = {://WOS:000366589500011}, year = {2015}, type= {Article}, } - W. Hanks, J. T. Costello, and L. A. A. Nikolopoulos, “Two- and Three-Photon Partial Photoionization Cross Sections of Li+, Ne8+ and Ar16+ under XUV Radiation,” Applied Sciences-Basel, vol. 7, iss. 3, 2017.
[Bibtex]@article{1.726, author = {Hanks, W. and Costello, J. T. and Nikolopoulos, L. A. A.}, title = {Two- and Three-Photon Partial Photoionization Cross Sections of Li+, Ne8+ and Ar16+ under XUV Radiation}, journal = {Applied Sciences-Basel}, volume = {7}, number = {3}, note = {ISI Document Delivery No.: ER3SO Times Cited: 0 Cited Reference Count: 31 Hanks, William Costello, John T. Nikolopoulos, Lampros A. A. Science Foundation Ireland [12/IA/1742]; EU Education, Audio-visual and Culture Executive Agency (EACEA) Erasmus Mundus Joint Doctorate Programme EXTATIC [2013-0033] This work was supported by the Science Foundation Ireland under Grant No. 12/IA/1742 and enabled by the EU Education, Audio-visual and Culture Executive Agency (EACEA) Erasmus Mundus Joint Doctorate Programme EXTATIC, Project No. 2013-0033. This work is also associated with the FP7 EU COST Actions MP1203 and CM1204. Mdpi ag Basel}, abstract = {In this work, we present the photon energy dependence of the two- and three-photon cross sections of the two-electron Li+, Ne8+ and Ar16+ ions, following photoionization from their ground state. The expressions for the cross sections are based on the lowest-order (non-vanishing) perturbation theory for the electric field, while the calculations are made with the use of an ab initio configuration interaction method. The ionization cross section is dominated by pronounced single photon resonances in addition to peaks associated with doubly excited resonances. In the case of two-photon ionization, and in the non-resonant part of the cross section, we find that the D-1 ionization channel overwhelms the S-1 one. We also observe that, as one moves from the lowest atomic number ion, namely Li+, to the highest atomic number ion, namely Ar16+, the cross sections generally decrease.}, ISSN = {2076-3417}, DOI = {10.3390/app7030294}, URL = {://WOS:000398718700085}, year = {2017}, type= {Article}, } - M. C. Bacchus-Montabonel and F. Calvo, “Influence of microhydration on the structures and proton-induced charge transfer in RNA intermediates,” Journal of Molecular Modeling, vol. 22, iss. 11, 2016.
[Bibtex]@article{1.74, author = {Bacchus-Montabonel, M. C. and Calvo, F.}, title = {Influence of microhydration on the structures and proton-induced charge transfer in RNA intermediates}, journal = {Journal of Molecular Modeling}, volume = {22}, number = {11}, note = {ISI Document Delivery No.: ED4US Times Cited: 0 Cited Reference Count: 47 Bacchus-Montabonel, M. C. Calvo, F. COST actions [TD1308, CM1204, CM1401] We acknowledge computational support from the CCIN2P3 in Villeurbanne and the CCRT/CINES/IDRIS under the allocation x2016087662 made by GENCI. The authors also acknowledge also support from the COST actions TD1308 Life-Origins, CM1204 XLIC, and CM1401 Astrochemical History. Springer New york}, abstract = {Solvation effects are of major interest in the context of radiation damage, due to their potential applications in cancer therapy. Reliable modeling of the solvent is, however, quite challenging, and numerous studies have been devoted to isolated biomolecules and stepwise-hydrated molecules in which the amount of solvent is controlled one molecule at a time. The influence of stepwise hydration on radiation damage is investigated here using the example of proton-induced charge transfer in two biomolecular targets. Uracil has been widely investigated both experimentally and theoretically in this context, and 2-aminooxazole was recently shown to be a potentially important intermediate in prebiotic chemistry. Focusing here on doubly hydrated biomolecules, stable structures and infrared spectra were obtained by combining the results of molecular dynamics simulations with those of quantum chemistry calculations performed at the density-functional theory level with the double hybrid M06-2X functional. The charge-transfer cross-sections upon proton impact were obtained from ab initio molecular calculations and after applying a semi-classical approach to investigate the collision. Our results suggest a significant relationship between the detailed hydration structure and the efficacy of proton-induced charge transfer, highlighting the competing roles of inter-and intramolecular hydrogen bonding.}, ISSN = {1610-2940}, DOI = {10.1007/s00894-016-3131-9}, URL = {://WOS:000388847900008}, year = {2016}, type= {Article}, } - S. Mai, M. Richter, P. Marquetand, and L. Gonzalez, “The DNA nucleobase thymine in motion – Intersystem crossing simulated with surface hopping,” Chemical Physics, vol. 482, pp. 9-15, 2017.
[Bibtex]@article{1.758, author = {Mai, S. and Richter, M. and Marquetand, P. and Gonzalez, L.}, title = {The DNA nucleobase thymine in motion - Intersystem crossing simulated with surface hopping}, journal = {Chemical Physics}, volume = {482}, pages = {9-15}, note = {ISI Document Delivery No.: EL5AU Times Cited: 2 Cited Reference Count: 68 Mai, Sebastian Richter, Martin Marquetand, Philipp Gonzalez, Leticia Austrian Science Fund(FWF) [P25827]; COST actions [CM1204, CM1305] Funding from the Austrian Science Fund(FWF), project P25827, and generous allocation of computer ressources at the Vienna Scientific Cluster 2 (VSC2) are gratefully acknowledged. We also thank the COST actions CM1204 (XLIC) and CM1305 (ECOSTBio) for support. Elsevier science bv Amsterdam Si}, abstract = {We report ab initio excited-state dynamics simulations on isolated thymine to investigate the mechanism of intersystem crossing, based on CASSCF potential energy surfaces and the SHARC surface hopping method. We show that even though S2 -> S1 internal conversion is not described accurately with CASSCF, intersystem crossing can be correctly simulated. Intersystem crossing in thymine occurs from the S-1((1)n pi*) minimum, via a nearby crossing with T-2 ((3)pi pi*). The system further relaxes via ultrafast internal conversion in the triplet manifold to the T-1((3)pi pi*) state. The simulations reveal that, once the system is trapped in the (1)n pi* minimum, intersystem crossing might proceed with a time constant of 1 ps. Furthermore, the change of the system's electronic state is accompanied respectively by elongation/shortening of specific bonds, which could thus be used as indicators to identify which state is populated in the dynamics. (C) 2016 Elsevier B.V. All rights reserved}, ISSN = {0301-0104}, DOI = {10.1016/j.chemphys.2016.10.003}, URL = {://WOS:000394634700003}, year = {2017}, type= {Article}, } - A. Lamsabhi, M. M. Vallejos, B. Herrera, O. Mo, and M. Yanez, “Effect of beryllium bonds on the keto-enol tautomerism of formamide derivatives: a subtle basicity-acidity balance,” Theoretical Chemistry Accounts, vol. 135, iss. 6, 2016.
[Bibtex]@article{1.806, author = {Lamsabhi, A. and Vallejos, M. M. and Herrera, B. and Mo, O. and Yanez, M.}, title = {Effect of beryllium bonds on the keto-enol tautomerism of formamide derivatives: a subtle basicity-acidity balance}, journal = {Theoretical Chemistry Accounts}, volume = {135}, number = {6}, note = {ISI Document Delivery No.: DM3MS Times Cited: 0 Cited Reference Count: 22 Lamsabhi, Al Mokhtar Vallejos, Margarita M. Herrera, Barbara Mo, Otilia Yanez, Manuel Ministerio de Economia y Competitividad of Spain [CTQ2015-63997-C2-1-P, CTQ2013-43698-P]; X-LIC COST Action [CM1204]; Comunidad Autonoma de Madrid [FOTOCARBON-CM S2013/MIT-2841]; FONDECYT [1120093]; ICM [1120082] This work has been partially supported by the Ministerio de Economia y Competitividad of Spain (Projects No. CTQ2015-63997-C2-1-P and CTQ2013-43698-P), by the X-LIC COST Action CM1204, and by the Project FOTOCARBON-CM S2013/MIT-2841 of the Comunidad Autonoma de Madrid. A generous allocation of computing time at the CCC of the UAM is also acknowledged. BH wants to thank FONDECYT through Project #1120093 and ICM #1120082 for Milleniun Nucleous of Chemical Processes and Catalysis (CPC) Grant. M.M.V. thanks CONICET, UNNE and SECYT-UNNE. Springer New york}, abstract = {The effects of the association of BeH2 to formamide derivatives have been investigated through the use of G4 high-level ab initio calculations. The association takes place preferentially at the carbonyl group of the amide in the keto tautomer and to the imino group in the enol form. In both cases, the complexes formed are stabilized through the formation of beryllium and dihydrogen bonds. The relative stability of these complexes is the result of a subtle balance between the changes induced by the formation of the beryllium bond on the intrinsic basicity and acidity of the amide. One of the main consequences of this balance is the significant stabilization of the enol tautomer due to the concomitant increase in the basicity of the imino group with respect to the carbonyl group and the significant acidity enhancement of the OH group, which leads to the formation of very strong BeH center dot center dot center dot HO dihydrogen bonds in the enol complexes. For the Cl-, Br- and NO2-formamide derivatives, this dihydrogen bond is so strong that a spontaneous formation of hydrogen molecule takes place. The formation of the beryllium bond not only stabilizes the enol forms, but also leads to a significant decrease in the activation barriers involved in the enolization process.}, ISSN = {1432-881X}, DOI = {10.1007/s00214-016-1902-0}, URL = {://WOS:000376251100001}, year = {2016}, type= {Article}, } - F. Aguilar-Galindo, M. M. Montero-Campillo, M. Yanez, and O. Mo, “On the stability of Pb(Proline) (2+) complexes. Reconciling theory with experiment,” Chemical Physics Letters, vol. 598, pp. 91-95, 2014.
[Bibtex]@article{1.9, author = {Aguilar-Galindo, F. and Montero-Campillo, M. M. and Yanez, M. and Mo, O.}, title = {On the stability of Pb(Proline) (2+) complexes. Reconciling theory with experiment}, journal = {Chemical Physics Letters}, volume = {598}, pages = {91-95}, note = {ISI Document Delivery No.: AE9AF Times Cited: 1 Cited Reference Count: 50 Aguilar-Galindo, Fernando Montero-Campillo, M. Merced Yanez, Manuel Mo, Otilia Ministerio de Economia y Competitividad [CTQ2012-35513-C02-01]; CMST COST Action [CM1204]; Project MADRISOLAR2 of the Comunidad Autonoma de Madrid [S2009PPQ/1533]; Consolider on Molecular Nanoscience [CSC2007-00010]; Ministerio de Educacion, Cultura y Deporte; MADRIDSOLAR2 Project This work has been partially supported by the Ministerio de Economia y Competitividad (Project No. CTQ2012-35513-C02-01), by the CMST COST Action CM1204, by the Project MADRISOLAR2, Ref.: S2009PPQ/1533 of the Comunidad Autonoma de Madrid, and by Consolider on Molecular Nanoscience CSC2007-00010. F. A.-G. thanks Ministerio de Educacion, Cultura y Deporte for his undergraduate Collaboration Research Grant. M. M. M.-C. acknowledges financial support from the MADRIDSOLAR2 Project. Computing time at Centro de Computacion Cientifica of the Universidad Autonoma de Madrid is also acknowledged. Elsevier science bv Amsterdam}, abstract = {Salt-bridge and canonical charge solvated complexes of neutral proline (Pro) and Pb(II), [Pb(Pro)](2+), are discussed for the first time. Although thermochemically stable with respect to their corresponding deprotonated forms [Pb(Pro-H)](+), the dicationic complexes are not observed experimentally. Indeed, for the deprotonated complexes a disagreement between IRMPD results and theoretical calculations was reported. We perform an exhaustive DFT assessment to correctly predict the experimental findings, and to rationalize why [Pb(Pro)](2+) complexes are not observed. The deprotonation is likely to occur through a highly exergonic proton transfer between [Pb(Pro)](2+) and a water molecule resulting in the observed [Pb(Pro-H)](+) singly charged ion. (C) 2014 Elsevier B.V. All rights reserved.}, ISSN = {0009-2614}, DOI = {10.1016/j.cplett.2014.03.006}, URL = {://WOS:000334294900018}, year = {2014}, type= {Article}, } - H. Bachau and M. Dondera, “Stimulated Raman scattering in hydrogen by ultrashort laser pulse in the keV regime,” Epl, vol. 114, iss. 2, 2016.
[Bibtex]@article{1.96, author = {Bachau, H. and Dondera, M.}, title = {Stimulated Raman scattering in hydrogen by ultrashort laser pulse in the keV regime}, journal = {Epl}, volume = {114}, number = {2}, note = {ISI Document Delivery No.: DO0YJ Times Cited: 0 Cited Reference Count: 27 Bachau, H. Dondera, M. COST Action (Xlic) [CM1204]; GENCI-IDRIS [2016-i2016057537] It is a pleasure to thank our colleague VIORICA FLORESCU for many fruitful discussions and critical reading of this manuscript. This work has been supported by the COST Action CM1204 (Xlic). The authors thank the University of Bordeaux for providing access to the Mesocentre de Calcul Intensif Aquitain (MCIA). This work was performed using HPC resources from GENCI-IDRIS (grant 2016-i2016057537). Epl association, european physical society Mulhouse}, abstract = {This letter addresses the problem of stimulated Raman excitation of a hydrogen atom submitted to an ultrashort and intense laser pulse in the keV regime. The pulse central frequency omega of 55 a.u. (about 1.5 keV) is in the weakly relativistic regime, omega <= c/a(0) (c is the speed of light in vacuum and a(0) the Bohr radius) and the pulse duration is tau approximate to 18.85 a.u. (about 456 attoseconds). We solve the corresponding time-dependent Schrodinger equation (TDSE) using a spectral approach, retardation (or nondipole) effects are included up to O(1/c), breaking the conservation of the magnetic quantum number m and forcing the resolution of the TDSE in a three-dimensional space. Due to the laser bandwidth, which is of the order of the ionization potential of hydrogen, stimulated Raman scattering populates nlm excited states (n and l are the principal and azimuthal quantum numbers, respectively). The populations of these excited states are calculated and analyzed in terms of l and m quantum numbers, this showing the contributions of the retardation effects and their relative importance. Copyright (C) EPLA, 2016}, ISSN = {0295-5075}, DOI = {10.1209/0295-5075/114/23001}, URL = {://WOS:000377504800006}, year = {2016}, type= {Article}, } - M. Gatchell, M. H. Stockett, P. Rousseau, T. Chen, K. Kulyk, H. T. Schmidt, J. Y. Chesnel, A. Domaracka, A. Mery, S. Maclot, L. Adoui, K. Stochkel, P. Hvelplund, Y. Wang, M. Alcami, B. A. Huber, F. Martin, H. Zettergren, and H. Cederquist, “Non-statistical fragmentation of PAHs and fullerenes in collisions with atoms,” International Journal of Mass Spectrometry, vol. 365, pp. 260-265, 2014.
[Bibtex]@article{1.97, author = {Gatchell, M. and Stockett, M. H. and Rousseau, P. and Chen, T. and Kulyk, K. and Schmidt, H. T. and Chesnel, J. Y. and Domaracka, A. and Mery, A. and Maclot, S. and Adoui, L. and Stochkel, K. and Hvelplund, P. and Wang, Y. and Alcami, M. and Huber, B. A. and Martin, F. and Zettergren, H. and Cederquist, H.}, title = {Non-statistical fragmentation of PAHs and fullerenes in collisions with atoms}, journal = {International Journal of Mass Spectrometry}, volume = {365}, pages = {260-265}, note = {ISI Document Delivery No.: AK7QG Times Cited: 4 Cited Reference Count: 42 Gatchell, M. Stockett, M. H. Rousseau, P. Chen, T. Kulyk, K. Schmidt, H. T. Chesnel, J. Y. Domaracka, A. Mery, A. Maclot, S. Adoui, L. Stochkel, K. Hvelplund, P. Wang, Y. Alcami, M. Huber, B. A. Martin, F. Zettergren, H. Cederquist, H. Swedish Research Council [621-2012-3662, 621-2012-3660, 621-2011-4047]; MICINN [FIS2010-15127, CTQ2010-17006, CSD2007-00010]; CAM [S2009/MAT1726]; CNRS [PICS-05356] This work was supported by the Swedish Research Council (Contract Nos. 621-2012-3662, 621-2012-3660, and 621-2011-4047). We acknowledge the COST action CM1204 "XUV/X-ray light and fast ions for ultrafast chemistry (XLIC)" and computer time from CCC UAM and BSC Mare Nostrum. Work partially supported by Project Nos. FIS2010-15127, CTQ2010-17006, CSD2007-00010 (MICINN), S2009/MAT1726 (CAM), and the CNRS PICS-05356. Elsevier science bv Amsterdam Si}, abstract = {Non-statistical fragmentation processes may be important when Polycyclic Aromatic Hydrocarbon molecules (PAHs), fullerenes, or other large complex molecules collide with atoms and atomic ions. For collisions with hydrogen or helium this occurs for center-of-mass energies between a few tens to a few hundreds of electron volts and typically results in losses of single atoms. In such processes one forms much more reactive fragments than in statistical fragmentation, which instead are dominated by losses of C-2- or C2H2-molecules (H-atoms) from fullerenes and PAHs, respectively. An enhanced reactivity has recently been demonstrated for van der Waals clusters of C-60 molecules where prompt knockouts of single C-atoms from one of the fullerenes yield highly reactive C-59(+) fragments, which easily form covalent bonds with a C-60 molecule inside the clusters. (C) 2013 Elsevier B.V. All rights reserved.}, ISSN = {1387-3806}, DOI = {10.1016/j.ijms.2013.12.013}, URL = {://WOS:000338622200042}, year = {2014}, type= {Article}, } - A. Abdouraman, A. L. Frapiccini, A. Hamido, F. Mota-Furtado, P. F. O’Mahony, D. Mitnik, G. Gasaneo, and B. Piraux, “Sturmian bases for two-electron systems in hyperspherical coordinates,” Journal of Physics B-Atomic Molecular and Optical Physics, vol. 49, iss. 23, 2016.
[Bibtex]@article{1.98, author = {Abdouraman, A. and Frapiccini, A. L. and Hamido, A. and Mota-Furtado, F. and O'Mahony, P. F. and Mitnik, D. and Gasaneo, G. and Piraux, B.}, title = {Sturmian bases for two-electron systems in hyperspherical coordinates}, journal = {Journal of Physics B-Atomic Molecular and Optical Physics}, volume = {49}, number = {23}, note = {ISI Document Delivery No.: ED4FQ Times Cited: 0 Cited Reference Count: 51 Abdouraman, A. Frapiccini, A. L. Hamido, A. Mota-Furtado, F. O'Mahony, P. F. Mitnik, D. Gasaneo, G. Piraux, B. Universite Catholique de Louvain (UCL); European network COST (Cooperation in Science and Technology) [CM1204] AA and BP thank Laurence Malegat for enlightening discussions about the problems related to the expansion in terms of hyperspherical harmonics. GG thanks the Universite Catholique de Louvain (UCL) for financially supporting several stays at the Institute of Condensed Matter and Nanosciences of the UCL. FMF and PFO'M gratefully acknowledge the European network COST (Cooperation in Science and Technology) through the Action CM1204 'XUV/x-ray light and fast ions for ultrafast chemistry' (XLIC) for financing several short term scientific missions at UCL. Iop publishing ltd Bristol}, abstract = {We give a detailed account of an ab initio spectral approach for the calculation of energy spectra of two active electron atoms in a system of hyperspherical coordinates. In this system of coordinates, the Hamiltonian has the same structure as the one of atomic hydrogen with the Coulomb potential expressed in terms of a hyperradius and the nuclear charge replaced by an angle dependent effective charge. The simplest spectral approach consists in expanding the hyperangular wave function in a basis of hyperspherical harmonics. This expansion however, is known to be very slowly converging. Instead, we introduce new hyperangular Sturmian functions. These functions do not have an analytical expression but they treat the first term of the multipole expansion of the electron-electron interaction potential, namely the radial electron correlation, exactly. The properties of these new functions are discussed in detail. For the basis functions of the hyperradius, several choices are possible. In the present case, we use CoulombSturmian functions of half integer angular momentum. We show that, in the case of H-, the accuracy of the energy and the width of the resonance states obtained through a single diagonalization of the Hamiltonian, is comparable to the values given by state-of-the-art methods while using a much smaller basis set. In addition, we show that precise values of the electricdipole oscillator strengths for S. P transitions in helium are obtained thereby confirming the accuracy of the bound state wave functions generated with the present method.}, ISSN = {0953-4075}, DOI = {10.1088/0953-4075/49/23/235005}, URL = {://WOS:000388803600002}, year = {2016}, type= {Article}, } - E. Baldini, L. Chiodo, A. Dominguez, M. Palummo, S. Moser, M. Yazdi-Rizi, G. Aubock, B. P. P. Mallett, H. Berger, A. Magrez, C. Bernhard, M. Grioni, A. Rubio, and M. Chergui, “Strongly bound excitons in anatase TiO2 single crystals and nanoparticles,” Nature Communications, vol. 8, 2017.
[Bibtex]@article{11.5, author = {Baldini, E. and Chiodo, L. and Dominguez, A. and Palummo, M. and Moser, S. and Yazdi-Rizi, M. and Aubock, G. and Mallett, B. P. P. and Berger, H. and Magrez, A. and Bernhard, C. and Grioni, M. and Rubio, A. and Chergui, M.}, title = {Strongly bound excitons in anatase TiO2 single crystals and nanoparticles}, journal = {Nature Communications}, volume = {8}, note = {ISI Document Delivery No.: ER8FS Times Cited: 0 Cited Reference Count: 68 Baldini, E. Chiodo, L. Dominguez, A. Palummo, M. Moser, S. Yazdi-Rizi, M. Aubock, G. Mallett, B. P. P. Berger, H. Magrez, A. Bernhard, C. Grioni, M. Rubio, A. Chergui, M. Swiss NSF via the NCCR:MUST; European Research Council [H2020 ERCEA 695197 DYNAMOX]; QSpec-NewMat [ERC-2015-AdG-694097]; Spanish Grant [FIS2013-46159-C3-1-P]; Grupos Consolidados del Gobierno Vasco [IT578-13]; COST Actions [CM1204, MP1306]; European Union [676580]; Austrian Science Fund [FWF P25739-N27]; EC for RISE project [CoExAN GA644076]; Office of Science, Office of Basic Energy Sciences, of the U.S. Department of Energy [DE-AC02-05CH11231]; [206021_157773]; [20020_153660]; [407040_154056 (PNR 70)] We thank Prof. Fabrizio Carbone for useful discussions, Dr. Luca Moreschini for the technical support during the ARPES measurements and the team of the Electronic Structure Factory endstation on beamline 7.0.1 at the Advanced Light Source for the doping dependence of the ARPES measurements. We acknowledge financial support from the Swiss NSF via the NCCR:MUST and the contracts No. 206021_157773, 20020_153660 and 407040_154056 (PNR 70), the European Research Council Advanced Grants H2020 ERCEA 695197 DYNAMOX and QSpec-NewMat (ERC-2015-AdG-694097), Spanish Grant FIS2013-46159-C3-1-P, Grupos Consolidados del Gobierno Vasco (IT578-13), COST Actions CM1204 (XLIC), MP1306 (EUSpec), European Union H2020 programme under GA no. 676580 (NOMAD) and the Austrian Science Fund (FWF P25739-N27). M.P. acknowledges the EC for RISE project no CoExAN GA644076 and Cineca for computational resources allocated under Iscra-C initiative. The Advanced Light Source is supported by the Director, Office of Science, Office of Basic Energy Sciences, of the U.S. Department of Energy under Contract No. DE-AC02-05CH11231. Nature publishing group London}, abstract = {Anatase TiO2 is among the most studied materials for light-energy conversion applications, but the nature of its fundamental charge excitations is still unknown. Yet it is crucial to establish whether light absorption creates uncorrelated electron-hole pairs or bound excitons and, in the latter case, to determine their character. Here, by combining steady-state angle-resolved photoemission spectroscopy and spectroscopic ellipsometry with state-of-the-art ab initio calculations, we demonstrate that the direct optical gap of single crystals is dominated by a strongly bound exciton rising over the continuum of indirect interband transitions. This exciton possesses an intermediate character between the Wannier-Mott and Frenkel regimes and displays a peculiar two-dimensional wavefunction in the three-dimensional lattice. The nature of the higher-energy excitations is also identified. The universal validity of our results is confirmed up to room temperature by observing the same elementary excitations in defect-rich samples (doped single crystals and nanoparticles) via ultrafast two-dimensional deep-ultraviolet spectroscopy.}, ISSN = {2041-1723}, DOI = {10.1038/s41467-017-00016-6}, URL = {://WOS:000399054700001}, year = {2017}, type= {Article}, } - O. Brea, I. Alkorta, O. Mo, M. Yanez, J. Elguero, and I. Corral, “Exergonic and Spontaneous Production of Radicals through Beryllium Bonds,” Angewandte Chemie-International Edition, vol. 55, iss. 30, pp. 8736-8739, 2016.
[Bibtex]@article{11.709, author = {Brea, O. and Alkorta, I. and Mo, O. and Yanez, M. and Elguero, J. and Corral, I.}, title = {Exergonic and Spontaneous Production of Radicals through Beryllium Bonds}, journal = {Angewandte Chemie-International Edition}, volume = {55}, number = {30}, pages = {8736-8739}, note = {ISI Document Delivery No.: DV9IG Times Cited: 0 Cited Reference Count: 22 Brea, Oriana Alkorta, Ibon Mo, Otilia Yanez, Manuel Elguero, Jose Corral, Ines MINECO; Comunidad de Madrid; EU [CTQ2012-35513-C02-01, CTQ2013-43698-P, FOTOCARBON-CM S2013/MIT-2841, COST Action CM1204] Work supported by the MINECO, Comunidad de Madrid, and the EU Framework Programme Horizon 2020: Projects CTQ2012-35513-C02-01, CTQ2013-43698-P, FOTOCARBON-CM S2013/MIT-2841, and COST Action CM1204. Wiley-v c h verlag gmbh Weinheim}, abstract = {High-level ab initio calculations show that the formation of radicals, by the homolytic bond fission of Y-R (Y=F, OH, NH2; R=CH3, NH2, OH, F, SiH3, PH2, SH, Cl, NO) bonds is dramatically favored by the association of the molecule with BeX2 (X=H and Cl) derivatives. This finding is a consequence of two concomitant effects, the significant activation of the Y-R bond after the formation of the beryllium bond, and the huge stabilization of the F-center dot (OH center dot, NH2 center dot) radical upon BeX2 attachment. In those cases where R is an electronegative group, the formation of the radicals is not only exergonic, but spontaneous.}, ISSN = {1433-7851}, DOI = {10.1002/anie.201603690}, URL = {://WOS:000383253500047}, year = {2016}, type= {Article}, } - Y. Wang, S. Diaz-Tendero, F. Martin, and M. Alcami, “Key Structural Motifs To Predict the Cage Topology in Endohedral Metallofullerenes,” Journal of the American Chemical Society, vol. 138, iss. 5, pp. 1551-1560, 2016.
[Bibtex]@article{12.11, author = {Wang, Y. and Diaz-Tendero, S. and Martin, F. and Alcami, M.}, title = {Key Structural Motifs To Predict the Cage Topology in Endohedral Metallofullerenes}, journal = {Journal of the American Chemical Society}, volume = {138}, number = {5}, pages = {1551-1560}, note = {ISI Document Delivery No.: DD8ZM Times Cited: 0 Cited Reference Count: 77 Wang, Yang Diaz-Tendero, Sergio Martin, Fernando Alcami, Manuel MINECO projects [FIS2013-42002-R, CTQ2013-43698-P, FIS2013-40667-P]; CAM project NANOFRONTMAG-CM [S2013/MIT-2850]; European COST Action XLIC [CM1204] We acknowledge allocation of computer time at the Centro de Computacion Cientifica at the Universidad Autonoma de Madrid (CCC-UAM). Work supported by the MINECO projects FIS2013-42002-R, CTQ2013-43698-P and FIS2013-40667-P, the CAM project NANOFRONTMAG-CM (ref S2013/MIT-2850), and the European COST Action CM1204 XLIC. S. D. -T. acknowledges the "Ramon y Cajal" program. Amer chemical soc Washington}, abstract = {We show that the relative isomer stability of fullerene anions is essentially governed by a few simple structural motifs, requiring only the connectivity information between atoms. Relative energies of a large number of isomers of fullerene anions, C-2n(q) (2n = 68-104; q = -2, -4, -6), can be satisfactorily reproduced by merely counting the numbers of seven kinds of hexagon-based motifs. The dependence of stability on these motifs varies with the charge state, which reflects the fact that the isomeric form of the carbon cage in endohedral metallofullerenes (EMFs) often differs from that in neutral empty fullerenes. The chemical origin of the stabilization differences between motifs is discussed on the basis of electronic and strain effects as well as aromaticity. On the basis of this simple model, the extraordinary abundance of the icosahedral C-80 cage in EMFs can be easily understood. We also provide an explanation for why the well-known isolated pentagon rule is often violated in smaller EMFs. Finally, simple topological indices are proposed for quantitatively predicting the relative stability of fullerene anions, allowing a rapid determination of suitable hosting cages in EMFs by just counting three simple structural motifs.}, ISSN = {0002-7863}, DOI = {10.1021/jacs.5b10591}, URL = {://WOS:000370215400016}, year = {2016}, type= {Article}, } - Y. Wang, S. Diaz-Tendero, M. Alcami, and F. Martin, “Relative Stability of Empty Exohedral Fullerenes: pi Delocalization versus Strain and Steric Hindrance,” Journal of the American Chemical Society, vol. 139, iss. 4, pp. 1609-1617, 2017.
[Bibtex]@article{13.04, author = {Wang, Y. and Diaz-Tendero, S. and Alcami, M. and Martin, F.}, title = {Relative Stability of Empty Exohedral Fullerenes: pi Delocalization versus Strain and Steric Hindrance}, journal = {Journal of the American Chemical Society}, volume = {139}, number = {4}, pages = {1609-1617}, note = {ISI Document Delivery No.: EJ6UT Times Cited: 0 Cited Reference Count: 130 Wang, Yang Diaz-Tendero, Sergio Alcami, Manuel Martin, Fernando MINECO projects [FIS2013-42002-R, CTQ2013-43698-P]; CAM project NANOFRONTMAG-CM [S2013/MIT-2850]; European COST Action [CM1204 XLIC]; Spanish Ministry of Economy and Competitiveness - MINECO - through the Maria de Maeztu Programme for Units of Excellence in RD [MDM-2014-0377]; "Ramon y Cajal" program of the Spanish MINECO [RYC-2010-07019] The authors acknowledge allocation of computer time at the Centro de Computacion Cientifica of the Universidad Autonoma de Madrid (CCC-UAM) and the Red Espanola de Supercomputacion. Work was supported by the MINECO projects FIS2013-42002-R and CTQ2013-43698-P, the CAM project NANOFRONTMAG-CM ref S2013/MIT-2850, and the European COST Action CM1204 XLIC. Finacial support from the Spanish Ministry of Economy and Competitiveness - MINECO - through the Maria de Maeztu Programme for Units of Excellence in R&D (MDM-2014-0377) is acknowledged. S.D.-T. gratefully acknowledges the "Ramon y Cajal" program of the Spanish MINECO (RYC-2010-07019). Amer chemical soc Washington}, abstract = {Predicting and understanding the relative stability of exohedral fullerenes is an important aspect of fullerene chemistry, since the experimentally formed structures do not generally follow the rules that govern addition reactions or the making of pristine fullerenes. First-principles theoretical calculations are of limited applicability due to the large number of possible isomeric forms, for example, more than 50 billion for C60X8. Here we propose a simple model, exclusively based on topological arguments, that allows one to predict the relative stability of exohedral fullerenes without the need for electronic structure calculations or geometry optimizations. The model incorporates the effects of delocalization, cage strain, and steric hindrance. We show that the subtle interplay between these three factors is responsible for (i) the formation of non-IPR (isolated pentagon rule) exohedral fullerenes in contrast with their pristine fullerene counterparts, (ii) the appearance of more pentagon-pentagon adjacencies than predicted by the PAPR (pentagon-adjacency penalty rule), (iii) the changes in regioisomer stability due to the chemical nature of the addends, and (iv) the variations in fullerene cage stability with the progressive addition of chemical species.}, ISSN = {0002-7863}, DOI = {10.1021/jacs.6b11669}, URL = {://WOS:000393355600044}, year = {2017}, type= {Article}, } - S. Paavilainen, M. Ropo, J. Nieminen, J. Akola, and E. Rasanen, “Coexisting Honeycomb and Kagome Characteristics in the Electronic Band Structure of Molecular Graphene,” Nano Letters, vol. 16, iss. 6, pp. 3519-3523, 2016.
[Bibtex]@article{13.779, author = {Paavilainen, S. and Ropo, M. and Nieminen, J. and Akola, J. and Rasanen, E.}, title = {Coexisting Honeycomb and Kagome Characteristics in the Electronic Band Structure of Molecular Graphene}, journal = {Nano Letters}, volume = {16}, number = {6}, pages = {3519-3523}, note = {ISI Document Delivery No.: DO2WW Times Cited: 1 Cited Reference Count: 27 Paavilainen, Sami Ropo, Matti Nieminen, Jouko Akola, Jaakko Rasanen, Esa Academy of Finland through its Centre of Excellence Program [284621]; Academy of Finland [126205]; COST Action [CM1204]; Nordic Innovation through its Top-Level Research Initiative [P-13053] This work has been supported by the Academy of Finland through its Centre of Excellence Program (project no. 284621) and through project no. 126205, COST Action CM1204 (XLIC), and the Nordic Innovation through its Top-Level Research Initiative (project no. P-13053). The computer resources of the Finnish IT Center for Science (CSC) and Finnish Grid Infrastructure (FGI) are acknowledged. Amer chemical soc Washington}, abstract = {We uncover the electronic structure of molecular graphene produced by adsorbed CO molecules on a copper (111) surface by means of first-principles calculations. Our results show that the band structure is fundamentally different from that of conventional graphene, and the unique features of the electronic states arise from coexisting honeycomb and Kagome symmetries. Furthermore, the Dirac cone does not appear at the K-point but at the G-point in the reciprocal space and is accompanied by a third, almost flat band. Calculations of the surface structure with Kekule distortion show a gap opening at the Dirac point in agreement with experiments. Simple tight-binding models are used to support the first-principles results and to explain the physical characteristics behind the electronic band structures.}, ISSN = {1530-6984}, DOI = {10.1021/acs.nanolett.6b00397}, URL = {://WOS:000377642700016}, year = {2016}, type= {Article}, } - C. Miron and M. Patanen, “Synchrotron-Radiation-Based Soft X-Ray Electron Spectroscopy Applied to Structural and Chemical Characterization of Isolated Species, from Molecules to Nanoparticles,” Advanced Materials, vol. 26, iss. 46, pp. 7911-7916, 2014.
[Bibtex]@article{17.5, author = {Miron, C. and Patanen, M.}, title = {Synchrotron-Radiation-Based Soft X-Ray Electron Spectroscopy Applied to Structural and Chemical Characterization of Isolated Species, from Molecules to Nanoparticles}, journal = {Advanced Materials}, volume = {26}, number = {46}, pages = {7911-7916}, note = {ISI Document Delivery No.: AW3CJ Times Cited: 1 Cited Reference Count: 37 Miron, Catalin Patanen, Minna European COST action [CM1204]; "Laboratoire d'Excellence Physics Atoms Light Matter" (LabEx PALM) overseen by the French National Research Agency (ANR) as part of the "Investissements d'Avenir" program [ANR-10-LABX-0039] The authors would like to warmly thank all the co-workers and collaborators who contributed to the experimental and theoretical aspects of the work discussed in this review, and in particular those who stimulated or strongly supported parts of this work: L. Argenti, K. Borve, P. Decleva, F. Gel'mukhanov, V. Kimberg, N. Kosugi, E. Kukk, A. Lindblad, F. Martin, P. Morin, C. Nicolas, M.N. Piancastelli, E. Robert, E. Ruhl, L. Saethre, M. Simon, J. Soderstrom, O. Sublemontier, S. Svensson, T.D. Thomas, O. Travnikova, and K. Ueda. All the experimental work discussed here was at least partly performed at the PLEIADES beamline at Synchrotron SOLEIL, in Saint-Aubin, France. The authors acknowledge the SOLEIL staff for stable operation of the facility and administrative support. This work was supported by the European COST action CM1204 - XUV/X-ray light and fast ions for ultrafast chemistry (XLIC) and by a public grant from the "Laboratoire d'Excellence Physics Atoms Light Matter" (LabEx PALM) overseen by the French National Research Agency (ANR) as part of the "Investissements d'Avenir" program (reference: ANR-10-LABX-0039). Wiley-v c h verlag gmbh Weinheim Si}, abstract = {With its extended tunability from the IR to hard X-rays and the exceptional spectral brightness offered by the 3rd generation storage rings, synchrotron radiation (SR) is an invaluable investigation tool. Major methodological developments are now available, and are applied to simple, isolated atoms and molecules (which can be often modeled ab initio) and are then extended to the investigation of more and more complex species, up to soft and hard condensed matter. The present article highlights, with a few examples, the most recent achievements in SR-based soft X-ray electron spectroscopy applied to the structural characterization of isolated species of increasing complexity, from molecules and clusters to nanoparticles. Special attention is devoted to very high resolution studies of single molecules revealing electron diffraction and interference effects, as well as detailed information about their potential energy surfaces. These achievements are only possible based on the new opportunities offered by the most advanced SR facilities.}, ISSN = {0935-9648}, DOI = {10.1002/adma.201304837}, URL = {://WOS:000346162800016}, year = {2014}, type= {Article}, } - D. S. A. Coden, R. H. Romero, and E. Rasanen, “Controlled high-fidelity navigation in the charge stability diagram of a double quantum dot,” Journal of Physics-Condensed Matter, vol. 27, iss. 11, 2015.
[Bibtex]@article{2.35, author = {Coden, D. S. A. and Romero, R. H. and Rasanen, E.}, title = {Controlled high-fidelity navigation in the charge stability diagram of a double quantum dot}, journal = {Journal of Physics-Condensed Matter}, volume = {27}, number = {11}, note = {ISI Document Delivery No.: CD0GP Times Cited: 0 Cited Reference Count: 42 Acosta Coden, Diego S. Romero, Rodolfo H. Rasanen, Esa CONICET; ANPCyT (Argentina); SGCyT-UNNE (Argentina) [PICT 2012-2866, F007-2011]; Academy of Finland; COST Action [CM1204 (XLIC)]; Nordic Innovation through its Top-Level Research Initiative [P-13053]; European Community's FP7 through the CRONOS project [280879] We acknowledge CONICET, ANPCyT (Argentina) and SGCyT-UNNE (Argentina) for partial financial support of this project through grants PICT 2012-2866 and F007-2011. The project was also supported by the Academy of Finland, COST Action CM1204 (XLIC), Nordic Innovation through its Top-Level Research Initiative (project no. P-13053), and the European Community's FP7 through the CRONOS project, grant agreement no. 280879. Iop publishing ltd Bristol}, abstract = {We propose an efficient control protocol for charge transfer in a double quantum dot. We consider numerically a two-dimensional model system, where the quantum dots are subjected to time-dependent electric fields corresponding to experimental gate voltages. Our protocol enables navigation in the charge stability diagram from a state to another through controllable variation of the fields. We show that the well-known adiabatic Landau-Zener transition-when supplemented with a time-dependent field tailored with optimal control theory-can remarkably improve the transition speed. The results also lead to a simple control scheme obtained from the experimental charge stability diagram that requires only a single parameter. Eventually, we can achieve the ultrafast performance of the composite pulse protocol that allows the system to be driven at the quantum speed limit.}, ISSN = {0953-8984}, DOI = {10.1088/0953-8984/27/11/115303}, URL = {://WOS:000350749000007}, year = {2015}, type= {Article}, } - M. Marin-Luna, I. Alkorta, J. Elguero, O. Mo, and M. Yanez, “Interplay between Beryllium Bonds and Anion-pi Interactions in BeR2:C6X6:Y- Complexes R = H, F and Cl, X = H and F, and Y = Cl and Br),” Molecules, vol. 20, iss. 6, pp. 9961-9976, 2015.
[Bibtex]@article{2.42, author = {Marin-Luna, M. and Alkorta, I. and Elguero, J. and Mo, O. and Yanez, M.}, title = {Interplay between Beryllium Bonds and Anion-pi Interactions in BeR2:C6X6:Y- Complexes R = H, F and Cl, X = H and F, and Y = Cl and Br)}, journal = {Molecules}, volume = {20}, number = {6}, pages = {9961-9976}, note = {ISI Document Delivery No.: CM8ZE Times Cited: 0 Cited Reference Count: 67 Marin-Luna, Marta Alkorta, Ibon Elguero, Jose Mo, Otilia Yanez, Manuel Ministerio de Economia y Competitividad [CTQ2012-35513-C02, CTQ2013-43698-P]; Comunidad Autonoma de Madrid [S2013/MIT-2841]; CMST COST Action [CM1204] This work has been partially supported by the Ministerio de Economia y Competitividad (Projects No. CTQ2012-35513-C02 and CTQ2013-43698-P), the Project FOTOCARBON, Ref.: S2013/MIT-2841 of the Comunidad Autonoma de Madrid, and by the CMST COST Action CM1204. A generous allocation of computing time at the CTI (CSIC) and at the CCC of the UAM is also acknowledged. Mdpi ag Basel}, abstract = {A theoretical study of the beryllium bonds in BeR2:C6X6 (R = H, F, Cl and X = H and F) has been carried out by means of MP2/aug-cc-pVDZ computational methods. In addition, the ternary complexes BeR2:C6X6:Y- (Y = Cl and Br) have been analyzed. Geometric, energetic and electronic aspects of the complexes have been taken into account. All the parameters analyzed provide a clear indication of favorable cooperativity in both interactions observed, beryllium bond and aromatic ring:anion interaction.}, ISSN = {1420-3049}, DOI = {10.3390/molecules20069961}, URL = {://WOS:000357992700030}, year = {2015}, type= {Article}, } - N. I. Shvetsov-Shilovski and E. Rasanen, “Stable and efficient momentum-space solutions of the time-dependent Schrodinger equation for one-dimensional atoms in strong laser fields,” Journal of Computational Physics, vol. 279, pp. 174-181, 2014.
[Bibtex]@article{2.43, author = {Shvetsov-Shilovski, N. I. and Rasanen, E.}, title = {Stable and efficient momentum-space solutions of the time-dependent Schrodinger equation for one-dimensional atoms in strong laser fields}, journal = {Journal of Computational Physics}, volume = {279}, pages = {174-181}, note = {ISI Document Delivery No.: AQ4GA Times Cited: 0 Cited Reference Count: 46 Shvetsov-Shilovski, N. I. Rasanen, E. European Community [280879]; Academy of Finland [267686]; Nordic Innovation through its Top-Level Research Initiative [P-13053]; COST Action CM1204 We are grateful to Prof. Lars Bojer Madsen (Aarhus University) and to Mr. Janne Solanpaa (Tampere University of Technology) for valuable discussions. This work has been supported by the European Community's FP7 through the CRONOS project (No. 280879), the Academy of Finland (No. 267686), the Nordic Innovation through its Top-Level Research Initiative (No. P-13053), and the COST Action CM1204 (XLIC - XUV/X-ray light and fast ions for ultrafast chemistry). Academic press inc elsevier science San diego}, abstract = {One-dimensional model systems have a particular role in strong-field physics when gaining physical insight by computing data over a large range of parameters, or when performing numerous time propagations within, e.g., optimal control theory. Here we derive a scheme that removes a singularity in the one-dimensional Schrodinger equation in momentum space for a particle in the commonly used soft-core Coulomb potential. By using this scheme we develop two numerical approaches to the time-dependent Schrodinger equation in momentum space. The first approach employs the expansion of the momentum-space wave function over the eigenstates of the field-free Hamiltonian, and it is shown to be more efficient for laser parameters usual in strong field physics. The second approach employs the Crank-Nicolson scheme or the method of lines for time-propagation. The both methods are readily applicable for large-scale numerical simulations in one-dimensional model systems. (C) 2014 Elsevier Inc. All rights reserved.}, ISSN = {0021-9991}, DOI = {10.1016/j.jcp.2014.09.006}, URL = {://WOS:000342750100010}, year = {2014}, type= {Article}, } - A. Martin-Somer, R. Spezia, and M. Yanez, “Gas-phase reactivity of Ca(formamide) (2+) complex: an example of different dynamical behaviours,” Philosophical Transactions of the Royal Society a-Mathematical Physical and Engineering Sciences, vol. 375, iss. 2092, 2017.
[Bibtex]@article{2.441, author = {Martin-Somer, A. and Spezia, R. and Yanez, M.}, title = {Gas-phase reactivity of Ca(formamide) (2+) complex: an example of different dynamical behaviours}, journal = {Philosophical Transactions of the Royal Society a-Mathematical Physical and Engineering Sciences}, volume = {375}, number = {2092}, note = {ISI Document Delivery No.: EQ2EK Times Cited: 1 Cited Reference Count: 59 Martin-Somer, Ana Spezia, Riccardo Yanez, Manuel COST Action [CM1204]; ANR DynBioReact [ANR-14-CE06-0029-01]; [TQ2015-63997-C2]; [CTQ2013-43698-P]; [FOTOCARBON-CM S2013/MIT-2841] This work was supported by the projects TQ2015-63997-C2, CTQ2013-43698-P, FOTOCARBON-CM S2013/MIT-2841, and by the COST Action CM1204. Also partial support was provided by ANR DynBioReact (grant no. ANR-14-CE06-0029-01). Royal soc London}, abstract = {In the present contribution, we have summarized our recent work on the comprehension of [Ca(formamide)](2+) complex gas-phase unimolecular dissociation. By using different theoretical approaches, we were able to revise the original (and typical for such kind of problems) understanding given in terms of stationary points on the potential energy surface, which did not provide a satisfactory explanation of the experimentally observed reactivity. In particular, we point out how non-statistical and non-intrinsic reaction coordinate mechanisms are of fundamental importance. This article is part of the themed issue 'Theoretical and computational studies of non-equilibrium and non-statistical dynamics in the gas phase, in the condensed phase and at interfaces'.}, ISSN = {1364-503X}, DOI = {10.1098/rsta.2016.0196}, URL = {://WOS:000397880900003}, year = {2017}, type= {Article}, } - L. Latrous, J. Y. Salpin, V. Haldys, E. Leon, C. Correia, and A. Lamsabhi, “Gas-phase interactions of organotin compounds with cysteine,” Journal of Mass Spectrometry, vol. 51, iss. 11, pp. 1006-1015, 2016.
[Bibtex]@article{2.541, author = {Latrous, L. and Salpin, J. Y. and Haldys, V. and Leon, E. and Correia, C. and Lamsabhi, A.}, title = {Gas-phase interactions of organotin compounds with cysteine}, journal = {Journal of Mass Spectrometry}, volume = {51}, number = {11}, pages = {1006-1015}, note = {ISI Document Delivery No.: DZ4XP Times Cited: 0 Cited Reference Count: 61 Latrous, Latifa Salpin, Jean-Yves Haldys, Violette Leon, Emmanuelle Correia, Catarina Lamsabhi, Al Mokhtar Ministerio de Economia y Competitividad [CTQ2012-35513-C02-01]; STSM COST Action [CM1204]; Comunidad Autonoma de Madrid [FOTOCARBON-CM S2013/MIT-2841] Authors would like to thank the LFB (Laboratoire francais du Fractionnement et des Biotechnologies, Courtaboeuf, France) for the gift of the QSTAR PULSAR XL instrument. This work has been also supported by the Ministerio de Economia y Competitividad (project: no. CTQ2012-35513-C02-01), by the STSM COST Action CM1204 and by the project FOTOCARBON-CM S2013/MIT-2841 of the Comunidad Autonoma de Madrid. Computational time at Centro de Computacion Cientifica (CCC) of Universidad Autonoma de Madrid is also acknowledged. Wiley-blackwell Hoboken}, abstract = {The gas-phase interactions of cysteine with di-organotin and tri-organotin compounds have been studied by mass spectrometry experiments and quantum calculations. Positive-ion electrospray spectra show that the interaction of di- and tri-organotins with cysteine results in the formation of [(R)(2)Sn(Cys-H)](+) and [(R)(3)Sn(Cys)](+) ions, respectively. MS/MS spectra of [(R)(2)Sn(Cys-H)](+) complexes are characterized by numerous fragmentation processes, notably associated with elimination of NH3 and (C, H-2, O-2). Several dissociation routes are characteristic of each given organic species. Upon collision, both the [(R)(3)Sn(Gly)](+) and [(R)(3)Sn(Cys)](+) complexes are associated with elimination of the intact amino acid, leading to the formation of [(R)(3)Sn](+) cation. But for the latter complex, two additional fragmentation processes are observed, associated with the elimination of NH3 and C3H4O2S. Calculations indicate that the interaction between organotins and cysteine is predominantly electrostatic but also exhibits a considerable covalent character, which is slightly more pronounced in tri-organotin complexes. A preferred bidentate interaction of the type -eta(2)-S-NH2, with sulfur and the amino group, is observed. As for the [(R)(3)Sn(Cys)](+) complexes, their stability is due to the combination of the hydrogen bond taking place between the amino group and the sulfur lone pair and the interaction between the carboxylic oxygen atom and the metal. Copyright (C) 2016 John Wiley & Sons, Ltd.}, ISSN = {1076-5174}, DOI = {10.1002/jms.3812}, URL = {://WOS:000385865300003}, year = {2016}, type= {Article}, } - E. M. Kamel, A. M. Mahmoud, S. A. Ahmed, and A. Lamsabhi, “A phytochemical and computational study on flavonoids isolated from Trifolium resupinatum L. and their novel hepatoprotective activity,” Food & Function, vol. 7, iss. 4, pp. 2094-2106, 2016.
[Bibtex]@article{2.686, author = {Kamel, E. M. and Mahmoud, A. M. and Ahmed, S. A. and Lamsabhi, A.}, title = {A phytochemical and computational study on flavonoids isolated from Trifolium resupinatum L. and their novel hepatoprotective activity}, journal = {Food & Function}, volume = {7}, number = {4}, pages = {2094-2106}, note = {ISI Document Delivery No.: DK3BM Times Cited: 0 Cited Reference Count: 70 Kamel, Emadeldin M. Mahmoud, Ayman M. Ahmed, Sayed A. Lamsabhi, Al Mokhtar Science & Technology Development Fund (STDF, Egypt) [STDF-STF-6112]; Ministerio de Economia y Competitividad [CTQ2012-35513-C02-01]; STSM COST Action [CM1204]; Comunidad Autonoma de Madrid [FOTOCARBON-CM S2013/MIT-2841] The authors gratefully acknowledge the Science & Technology Development Fund (STDF, Egypt) for supporting this research project (grant number STDF-STF-6112). This work has been also supported by the Ministerio de Economia y Competitividad (Project: No. CTQ2012-35513-C02-01), by the STSM COST Action CM1204, and by the Project: FOTOCARBON-CM S2013/MIT-2841 of the Comunidad Autonoma de Madrid. Computational time at Centro de Computacion Cientifica (CCC) of Universidad Autonoma de Madrid is also acknowledged. Royal soc chemistry Cambridge}, abstract = {Plants from the genus Trifolium have been utilized in the treatment of chronic diseases by many cultures. The aim of this study was to investigate the antioxidant activity of flavonoids isolated from Trifolium resupinatum L. using an in vitro radical scavenging assay and a computational study of the structure-antioxidant activity relationship (SAR). A phytochemical fractionation of the ethanolic extract of T. resupinatum resulted in the isolation of one new flavonoid along with six known flavonoids. The structure of the isolated compounds was elucidated by data obtained from UV, IR, MS, 1D NMR and 2D NMR spectra. The order of antioxidant efficacies of the isolated flavonoids, obtained by DPPH assay, was correlated to that predicted by the computational analysis. To verify the antioxidant potential, the effect of T. resupinatum on oxidative stress, and the expression of the antioxidant enzymes and the redox sensitive nuclear factor erythroid 2-related factor 2 (Nrf2), in a cyclophosphamide-induced hepatotoxicity rat model was investigated. T. resupinatum protected against cyclophosphamide-induced liver injury through attenuation of oxidative stress and inflammation, and up-regulation of Nrf2. Therefore, the present study provides the first clarification of the detailed antioxidant SARs of T. resupinatum flavonoids and points to the involvement of Nrf2 in their hepatoprotective activity.}, ISSN = {2042-6496}, DOI = {10.1039/c6fo00194g}, URL = {://WOS:000374790000042}, year = {2016}, type= {Article}, } - L. Albrecht, R. J. Boyd, O. Mo, and M. Yanez, “Changing Weak Halogen Bonds into Strong Ones through Cooperativity with Beryllium Bonds,” Journal of Physical Chemistry A, vol. 118, iss. 23, pp. 4205-4213, 2014.
[Bibtex]@article{2.7, author = {Albrecht, L. and Boyd, R. J. and Mo, O. and Yanez, M.}, title = {Changing Weak Halogen Bonds into Strong Ones through Cooperativity with Beryllium Bonds}, journal = {Journal of Physical Chemistry A}, volume = {118}, number = {23}, pages = {4205-4213}, note = {ISI Document Delivery No.: AJ2ON Times Cited: 3 Cited Reference Count: 63 Albrecht, Laura Boyd, Russell J. Mo, Otilia Yanez, Manuel Ministerio de Economia y Competitividad [CTQ2012-35513-C02]; Project MADRISOLAR2 of the Comunidad Autonoma de Madrid [S2009PPQ/1533]; CMST COST Action [CM1204]; Canada Foundation for Innovation (CFI); Atlantic Canada Opportunities Agency (ACOA); province of Nova Scotia; province of New Brunswick; province of Newfoundland; province of Labrador; Walter C. Sumner Memorial Fellowship This work has been partially supported by the Ministerio de Economia y Competitividad (Project No. CTQ2012-35513-C02), the Project MADRISOLAR2, ref.: S2009PPQ/1533 of the Comunidad Autonoma de Madrid, by Consolider on Molecular Nanoscience CSC2007-00010, and by the CMST COST Action CM1204. A generous allocation of computing time at the CCC of the UAM is also acknowledged. Partial funding was provided through the Atlantic Computational Excellence Network (ACEnet) and the Natural Sciences and Engineering Research Council of Canada (NSERC), and some computational resources were made available through ACEnet and Dalhousie University. ACEnet is the regional high-performance computing consortium for universities in Atlantic Canada and is funded by the Canada Foundation for Innovation (CFI), the Atlantic Canada Opportunities Agency (ACOA), and the provinces of Nova Scotia, New Brunswick, and Newfoundland and Labrador. L.A. acknowledges funding from a Walter C. Sumner Memorial Fellowship. Amer chemical soc Washington}, abstract = {The mutual interaction between beryllium bonds and halogen bonds within H2Be center dot center dot center dot FCl center dot center dot center dot Base complexes, where Base includes a wide set of N- and O-containing Lewis bases, has been studied at the M06-2X/6-31+G(d,p) level of theory. The reliability of this theoretical model was assessed by comparison with ab initio CCSD/aug-cc-pVTZ reference calculations. Cooperative effects were investigated within the framework of the atoms in molecules theory (AIM) by analyzing the topology of the electron density and the changes in the atomic energy components. The decomposition of the total stabilization energy into atomic components is found to be a very reliable tool to describe halogen bond interactions. Both the topological analysis of the electron density and the changes in the atomic energy components of the binding energy show the existence of strong cooperative effects between beryllium and halogen bonds, which are in some cases very intense. In general, there is a correlation between the intrinsic basicity of the Lewis base participating in the halogen bond and the resulting cooperativity in the sense that the stronger the base, the larger the cooperative effects.}, ISSN = {1089-5639}, DOI = {10.1021/jp503229u}, URL = {://WOS:000337497300021}, year = {2014}, type= {Article}, } - N. F. Aguirre and F. Martin, “Tuning high-harmonic generation by controlled deposition of ultrathin ionic layers on metal surfaces,” Physical Review B, vol. 94, iss. 24, 2016.
[Bibtex]@article{2.81, author = {Aguirre, N. F. and Martin, F.}, title = {Tuning high-harmonic generation by controlled deposition of ultrathin ionic layers on metal surfaces}, journal = {Physical Review B}, volume = {94}, number = {24}, note = {ISI Document Delivery No.: EI9EH Times Cited: 0 Cited Reference Count: 90 Aguirre, Nestor F. Martin, Fernando European Research Council [XCHEM 290853]; Ministerio de Economia y Competitividad (MINECO) [FIS2013-42002-R]; European Cooperation in Science and Technology (COST) Action [XLIC CM1204]; CAM Project NANOFRONTMAG We gratefully acknowledge Dr. Sergio Diaz-Tendero for his valuable advice on the construction of the surface potentials. We also acknowledge allocation of computer time at Mare Nostrum Barcelona Supercomputing Center (BSC) and Centro de Computacion Cientifica at Universidad Autonoma de Madrid (CCC-UAM). This work was supported by European Research Council Advanced Grant No. XCHEM 290853, Ministerio de Economia y Competitividad (MINECO) Project No. FIS2013-42002-R, European Cooperation in Science and Technology (COST) Action XLIC CM1204, and the CAM Project NANOFRONTMAG. Amer physical soc College pk}, abstract = {High-harmonic generation (HHG) from semiconductors and insulators has become a very active area of research due to its great potential for developing compact HHG devices. Here we show, that by growing monolayers (ML) of insulators on single-crystal metal surfaces, one can tune the harmonic spectrum by just varying the thickness of the ultrathin layer, rather than the laser properties. This is shown from numerical solutions of the time-dependent Schrodinger equation for Cu(111)/n-ML NaCl systems (n = 1-50) based on realistic potentials. Remarkably, the harmonic cutoff increases linearly with n and as much as an order of magnitude when going from n = 1 to 30, while keeping the laser intensity low and the wavelength in the near-infrared range. The origin of this behavior is twofold: the initial localization of electrons in a Cu-surface state and the reduction of electronic "friction" when moving from the essentially discrete energy spectrum associated with a few-ML system to the continuous spectrum (bands) inherent in extended periodic systems. Our findings are valid for both few-and multicycle IR pulses and wavelengths similar to 1-2 mu m.}, ISSN = {2469-9950}, DOI = {10.1103/PhysRevB.94.245423}, URL = {://WOS:000392809800010}, year = {2016}, type= {Article}, } - F. Calegari, D. Ayuso, A. Trabattoni, L. Belshaw, S. De Camillis, F. Frassetto, L. Poletto, A. Palacios, P. Decleva, J. B. Greenwood, F. Martin, and M. Nisoli, “Ultrafast Charge Dynamics in an Amino Acid Induced by Attosecond Pulses,” Ieee Journal of Selected Topics in Quantum Electronics, vol. 21, iss. 5, 2015.
[Bibtex]@article{2.83, author = {Calegari, F. and Ayuso, D. and Trabattoni, A. and Belshaw, L. and De Camillis, S. and Frassetto, F. and Poletto, L. and Palacios, A. and Decleva, P. and Greenwood, J. B. and Martin, F. and Nisoli, M.}, title = {Ultrafast Charge Dynamics in an Amino Acid Induced by Attosecond Pulses}, journal = {Ieee Journal of Selected Topics in Quantum Electronics}, volume = {21}, number = {5}, note = {ISI Document Delivery No.: CI0YA Times Cited: 0 Cited Reference Count: 64 Calegari, Francesca Ayuso, David Trabattoni, Andrea Belshaw, Louise De Camillis, Simone Frassetto, Fabio Poletto, Luca Palacios, Alicia Decleva, Piero Greenwood, Jason B. Martin, Fernando Nisoli, Mauro European Research Council under the ERC [227355 ELYCHE, 290853 XCHEM]; LASERLAB-EUROPE [284464]; EC's Seventh Framework Program; European COST Action [CM1204 XLIC]; MICINN [FIS2013-42002-R]; ERA-Chemistry Project [PIM2010EEC-00751]; European Grant MC-ITN CORINF; European Grant MC-RG ATTOTREND [268284]; UK's STFC Laser Loan Scheme; Engineering and Physical Sciences Research Council [EP/J007048/1]; Leverhulme Trust [RPG-2012-735]; Northern Ireland Department of Employment and Learning This work was supported by the European Research Council under the ERC Grants 227355 ELYCHE and 290853 XCHEM, by LASERLAB-EUROPE under Grant 284464, EC's Seventh Framework Program, by European COST Action CM1204 XLIC, the MICINN Project FIS2013-42002-R, the ERA-Chemistry Project PIM2010EEC-00751, the European Grants MC-ITN CORINF and MC-RG ATTOTREND 268284, the UK's STFC Laser Loan Scheme, the Engineering and Physical Sciences Research Council Grant EP/J007048/1, the Leverhulme Trust Grant RPG-2012-735, and the Northern Ireland Department of Employment and Learning. This work was accomplished with an allocation of computer time from CCC-UAM and Mare Nostrum BSC. Ieee-inst electrical electronics engineers inc Piscataway}, abstract = {In the past few years, attosecond techniques have been implemented for the investigation of ultrafast dynamics in molecules. The generation of isolated attosecond pulses characterized by a relatively high photon flux has opened up new possibilities in the study of molecular dynamics. In this paper, we report on experimental and theoretical results of ultrafast charge dynamics in a biochemically relevant molecule, namely, the amino acid phenylalanine. The data represent the first experimental demonstration of the generation and observation of a charge migration process in a complexmolecule, where electron dynamics precede nuclear motion. The application of attosecond technology to the investigation of electron dynamics in biologically relevant molecules represents a multidisciplinary work, which can open new research frontiers: those in which few-femtosecond and even subfemtosecond electron processes determine the fate of biomolecules. It can also open new perspectives for the development of new technologies, for example, in molecular electronics, where electron processes on an ultrafast temporal scale are essential to trigger and control the electron current on the scale of the molecule.}, ISSN = {1077-260X}, DOI = {10.1109/jstqe.2015.2419218}, URL = {://WOS:000354464500001}, year = {2015}, type= {Article}, } - J. Albert, M. Falge, S. Gomez, I. R. Sola, H. Hildenbrand, and V. Engell, “Communication: Vibrational and vibronic coherences in the two dimensional spectroscopy of coupled electron-nuclear motion,” Journal of Chemical Physics, vol. 143, iss. 4, 2015.
[Bibtex]@article{2.95, author = {Albert, J. and Falge, M. and Gomez, S. and Sola, I. R. and Hildenbrand, H. and Engell, V.}, title = {Communication: Vibrational and vibronic coherences in the two dimensional spectroscopy of coupled electron-nuclear motion}, journal = {Journal of Chemical Physics}, volume = {143}, number = {4}, note = {ISI Document Delivery No.: CO1QC Times Cited: 0 Cited Reference Count: 35 Albert, Julian Falge, Mirjam Gomez, Sandra Sola, Ignacio R. Hildenbrand, Heiko Engell, Volker DFG [FOR 1809]; COST-action [CM1204] The financial support by the DFG (Grant No. FOR 1809) and the COST-action (Grant No. CM1204,XLIC) is gratefully acknowledged. Amer inst physics Melville}, abstract = {We theoretically investigate the photon-echo spectroscopy of coupled electron-nuclear quantum dynamics. Two situations are treated. In the first case, the Born-Oppenheimer (adiabatic) approximation holds. It is then possible to interpret the two-dimensional (2D) spectra in terms of vibrational motion taking place in different electronic states. In particular, pure vibrational coherences which are related to oscillations in the time-dependent third-order polarization can be identified. This concept fails in the second case, where strong non-adiabatic coupling leads to the breakdown of the Born-Oppenheimer-approximation. Then, the 2D-spectra reveal a complicated vibronic structure and vibrational coherences cannot be disentangled from the electronic motion. (C) 2015 AIP Publishing LLC.}, ISSN = {0021-9606}, DOI = {10.1063/1.4927396}, URL = {://WOS:000358929100003}, year = {2015}, type= {Article}, } - R. Cireasa, A. E. Boguslavskiy, B. Pons, M. C. H. Wong, D. Descamps, S. Petit, H. Ruf, N. Thire, A. Ferre, J. Suarez, J. Higuet, B. E. Schmidt, A. F. Alharbi, F. Legare, V. Blanchet, B. Fabre, S. Patchkovskii, O. Smirnova, Y. Mairesse, and V. R. Bhardwaj, “Probing molecular chirality on a sub-femtosecond timescale,” Nature Physics, vol. 11, iss. 8, p. 654-+, 2015.
[Bibtex]@article{20.1, author = {Cireasa, R. and Boguslavskiy, A. E. and Pons, B. and Wong, M. C. H. and Descamps, D. and Petit, S. and Ruf, H. and Thire, N. and Ferre, A. and Suarez, J. and Higuet, J. and Schmidt, B. E. and Alharbi, A. F. and Legare, F. and Blanchet, V. and Fabre, B. and Patchkovskii, S. and Smirnova, O. and Mairesse, Y. and Bhardwaj, V. R.}, title = {Probing molecular chirality on a sub-femtosecond timescale}, journal = {Nature Physics}, volume = {11}, number = {8}, pages = {654-+}, note = {ISI Document Delivery No.: CO0OQ Times Cited: 1 Cited Reference Count: 44 Cireasa, R. Boguslavskiy, A. E. Pons, B. Wong, M. C. H. Descamps, D. Petit, S. Ruf, H. Thire, N. Ferre, A. Suarez, J. Higuet, J. Schmidt, B. E. Alharbi, A. F. Legare, F. Blanchet, V. Fabre, B. Patchkovskii, S. Smirnova, O. Mairesse, Y. Bhardwaj, V. R. Natural Science and Engineering Research Council of Canada; Canadian Foundation for Innovation; Canada Research Chairs; FRQNT; MDEIE; CIPI; CFI; ANR [ANR-08-JCJC-0029 HarMoDyn]; Conseil Regional d'Aquitaine [20091304003 ATTOMOL, 2.1.3-09010502 COLA2]; European Union (Laserlab); European COST Action [CM1204 XLIC]; EU Marie Curie ITN network CORINF [264951]; Einstein foundation project Attosecond Electron Dynamics [A-211-55] Experiments on epoxypropane were performed at Advanced Laser Light Source in Montreal. We thank A. Laramee and F. Poitras for their technical expertise. Experiments on fenchone were performed at CELIA, Universite de Bordeaux, Talence. We thank E. Constant, E. Cormier and E. Mevel for providing key apparatus used in the experiment. We thank M. Y. Ivanov, L. Nahon and M. Spanner for fruitful discussions. We acknowledge financial support from Natural Science and Engineering Research Council of Canada, Canadian Foundation for Innovation, Canada Research Chairs, FRQNT, MDEIE, CIPI, CFI, ANR (ANR-08-JCJC-0029 HarMoDyn), the Conseil Regional d'Aquitaine (20091304003 ATTOMOL and 2.1.3-09010502 COLA2), the European Union (Laserlab), the European COST Action CM1204 XLIC, the EU Marie Curie ITN network CORINF, Grant Agreement No. 264951, and the support of Einstein foundation project A-211-55 Attosecond Electron Dynamics. Nature publishing group London}, abstract = {Chiral molecules that are non-superimposable mirror images of each other, known as enantiomers, have identical chemical and physical properties unless they interact with another chiral entity, such as chiral light. Chiroptical(1) effects arising from such interactions are used to detect enantiomers in mixtures and to induce enantioselective synthesis and catalysis. Chiroptical effects often arise from the interplay between light-induced electric- and magnetic-dipole transitions in a molecule and evolve on ultrafast electronic timescales. Here we use high-harmonic generation(2,3) from a randomly oriented gas of molecules subjected to an intense laser field, to probe chiral interactions on these sub-femtosecond timescales. We show that a slight disparity in the laser-driven electron dynamics in the two enantiomers is recorded and amplified by several orders of magnitude in the harmonic spectra. Our work shows that chiroptical detection can go beyond detecting chiral structure(4-7) to resolving and controlling chiral dynamics on electronic timescales.}, ISSN = {1745-2473}, DOI = {10.1038/nphys3369}, URL = {://WOS:000358851900018}, year = {2015}, type= {Article}, } - I. Tavernelli, “Nonadiabatic Molecular Dynamics Simulations: Synergies between Theory and Experiments,” Accounts of Chemical Research, vol. 48, iss. 3, pp. 792-800, 2015.
[Bibtex]@article{22.3, author = {Tavernelli, I.}, title = {Nonadiabatic Molecular Dynamics Simulations: Synergies between Theory and Experiments}, journal = {Accounts of Chemical Research}, volume = {48}, number = {3}, pages = {792-800}, note = {ISI Document Delivery No.: CD8EB Times Cited: 0 Cited Reference Count: 46 Tavernelli, Ivano Swiss National Science Foundation [200021-137717, 200021-146396] I am grateful to Basile Curchod, Thomas Penfold and Felipe Franco de Carvalho for their help and support. The Swiss National Science Foundation grants 200021-137717 and 200021-146396 are acknowledged for funding. This work was partially carried out within the framework of COST actions CM0702 and CM1204. Amer chemical soc Washington}, abstract = {CONSPECTUS: Recent developments in nonadiabatic dynamics enabled ab inito simulations of complex ultrafast processes in the condensed phase. These advances have opened new avenues in the study of many photophysical and photochemical reactions triggered by the absorption of electromagnetic radiation. In particular, theoretical investigations can be combined with the most sophisticated femtosecond experimental techniques to guide the interpretation of measured time-resolved observables. At the same time, the availability of experimental data at high (spatial and time) resolution offers a unique opportunity for the benchmarking and the improvement of those theoretical models used to describe complex molecular systems in their natural environment. The established synergy between theory and experiments can produce a better understanding of new ultrafast physical and chemical processes at atomistic scale resolution. Furthermore, reliable ab inito molecular dynamics simulations can already be successfully employed as predictive tools to guide new experiments as well as the design of novel and better performing materials. In this paper, I will give a concise account on the state of the art of molecular dynamics simulations of complex molecular systems in their excited states. The principal aim of this approach is the description of a given system of interest under the most realistic ambient conditions including all environmental effects that influence experiments, for instance, the interaction with the solvent and with external time-dependent electric fields, temperature, and pressure. To this end, time-dependent density functional theory (TDDFT) is among the most efficient and accurate methods for the representation of the electronic dynamics, while trajectory surface hopping gives a valuable representation of the nuclear quantum dynamics in the excited states (including nonadiabatic effects). Concerning the environment and its effects on the dynamics, the quantum mechanics/molecular mechanics (QM/MM) approach has the advantage of providing an atomistic (even though approximated) description of the solvent molecules, which is crucial for the characterization of all ultrafast relaxation phenomena that depend on the geometrical arrangement at the interface between a molecule and the solvent, for example, the hydrogen bond network. After a short description of the TDDFT-based implementation of Ehrenfest and trajectory surface hopping dynamics, I will present applications in different domains of molecular chemistry and physics: the analysis and the understanding of (time-resolved) X-ray absorption spectra, the interpretation of the ultrafast relaxation dynamics of photoexcited dyes in solution, and the design of specific laser pulses (capable of inducing desired chemical reactions) using local control theory.}, ISSN = {0001-4842}, DOI = {10.1021/ar500357y}, URL = {://WOS:000351326900031}, year = {2015}, type= {Review}, } - Y. Wang, S. Diaz-Tendero, M. Alcami, and F. Martin, “Cage connectivity and frontier pi orbitals govern the relative stability of charged fullerene isomers,” Nature Chemistry, vol. 7, iss. 11, pp. 927-934, 2015.
[Bibtex]@article{25.32, author = {Wang, Y. and Diaz-Tendero, S. and Alcami, M. and Martin, F.}, title = {Cage connectivity and frontier pi orbitals govern the relative stability of charged fullerene isomers}, journal = {Nature Chemistry}, volume = {7}, number = {11}, pages = {927-934}, note = {Wang, Yang Diaz-Tendero, Sergio Alcami, Manuel Martin, Fernando}, abstract = {Fullerene anions and cations have unique structural, electronic, magnetic and chemical properties that make them substantially different from neutral fullerenes. Although much theoretical effort has been devoted to characterizing and predicting their properties, this has been limited to a fraction of isomeric forms, mostly for fullerene anions, and has practically ignored fullerene cations. Here we show that the concepts of cage connectivity and frontier pi orbitals allow one to understand the relative stability of charged fullerene isomers without performing elaborate quantum chemistry calculations. The latter is not a trivial matter, as the number of possible isomers for a medium-sized fullerene is many more than 100,000. The model correctly predicts the structures observed experimentally and explains why the isolated pentagon rule is often violated for fullerene anions, but the opposite is found for fullerene cations. These predictions are relevant in fields as diverse as astrophysics, electrochemistry and supramolecular chemistry.}, ISSN = {1755-4330}, DOI = {10.1038/nchem.2363}, URL = {://WOS:000363468600015}, year = {2015}, } - C. O. Broin and L. A. A. Nikolopoulos, “A GPGPU based program to solve the TDSE in intense laser fields through the finite difference approach,” Computer Physics Communications, vol. 185, iss. 6, pp. 1791-1807, 2014.
[Bibtex]@article{3.1, author = {Broin, C. O. and Nikolopoulos, L. A. A.}, title = {A GPGPU based program to solve the TDSE in intense laser fields through the finite difference approach}, journal = {Computer Physics Communications}, volume = {185}, number = {6}, pages = {1791-1807}, note = {ISI Document Delivery No.: AJ8CD Times Cited: 0 Cited Reference Count: 36 Broin, Cathal O. Nikolopoulos, L. A. A. Seventh Framework Programme (FP7) [HPCAMO/256601]; Irish Research Council 'New Foundations'; Science Foundation Ireland (SFI) Stokes Lectureship Program; Cost actions [MP1203, CM1204] This work has been funded under a Seventh Framework Programme (FP7) project HPCAMO/256601, and with support from the Irish Research Council 'New Foundations' 2012 scheme. LAAN is supported by the Science Foundation Ireland (SFI) Stokes Lectureship Program, and Cost actions MP1203 and CM1204. Elsevier science bv Amsterdam}, abstract = {We present a General-purpose computing on graphics processing units (GPGPU) based computational program and framework for the electronic dynamics of atomic systems under intense laser fields. We present our results using the case of hydrogen, however the code is trivially extensible to tackle problems within the single-active electron (SAE) approximation. Building on our previous work, we introduce the first available GPGPU based implementation of the Taylor, Runge Kutta and Lanczos based methods created with strong field ab-initio simulations specifically in mind; CLTDSE. The code makes use of finite difference methods and the OpenCL framework for GPU acceleration. The specific example system used is the classic test system; Hydrogen. After introducing the standard theory, and specific quantities which are calculated, the code, including installation and usage, is discussed in-depth. This is followed by some examples and a short benchmark between an 8 hardware thread (i.e. logical core) Intel Xeon CPU and an AMD 6970 GPU, where the parallel algorithm runs 10 times faster on the GPU than the CPU. Program summary Program title: CLTDSE Catalogue identifier: AESM_v1_0 Program summary URL: http://cpc.cs.qub.ac.uk/summaries/AESM_v1_0.html Program obtainable from: CPC Program Library, Queen's University, Belfast, N. Ireland Licensing provisions: GNU General Public License, version 3 and above No. of lines in distributed program, including test data, etc.: 15 988 No. of bytes in distributed program, including test data, etc.: 233 518 Distribution format: tar.gz Programming language: C99 and OpenCL C. C99 conformance is ensured through use of C99 and pedantic flags under GCC and Clang. Computer: Single compute node. Operating system: GNU/Linux. It should, in principle, work with little modification for other Unix-Like systems. Has the code been vectorised or parallelised?: OpenCL is a parallel language. Thus CLTDSE can use all cores on a processor or GPU. OpenCL supports using all available compute units (GPUs and CPUs etc.), although this is not currently implemented in CLTDSE. RAM: Negligible RAM and GPU global memory (20MiB) Classification: 2.5. External routines: An OpenCL library; the current major packages are APP by AMD (CPU and AMD GPU), the NVIDIA driver (GPU), and the Intel SDK for OpenCL Applications (CPU and Intel HD Graphics). libconfig Nature of problem: Describing the dynamics of electrons under intense laser fields in atoms or molecules. Solution method: Solving the discretised system through finite difference using the Lanczos, Runge Kutta, and Taylor methods. Restrictions: The example problem which is implemented is under the single active electron approximation. Unusual features: Focused on GPGPU acceleration through OpenCL. Running time: The running time depends on the nature of the pulse. This can vary from seconds to tens of minutes. (C) 2014 Elsevier B.V. All rights reserved.}, ISSN = {0010-4655}, DOI = {10.1016/j.cpc.2014.02.019}, URL = {://WOS:000337929400024}, year = {2014}, type= {Article}, } - M. L. Rankovic, A. Giuliani, and A. R. Milosavljevic, “Electron impact action spectroscopy of mass/charge selected macromolecular ions: Inner-shell excitation of ubiquitin protein,” Applied Physics Letters, vol. 108, iss. 6, 2016.
[Bibtex]@article{3.142, author = {Rankovic, M. L. and Giuliani, A. and Milosavljevic, A. R.}, title = {Electron impact action spectroscopy of mass/charge selected macromolecular ions: Inner-shell excitation of ubiquitin protein}, journal = {Applied Physics Letters}, volume = {108}, number = {6}, note = {ISI Document Delivery No.: DH8PJ Times Cited: 0 Cited Reference Count: 29 Rankovic, Milos Lj Giuliani, Alexandre Milosavljevic, Aleksandar R. ANR, France [ANR-08-BLAN-0065]; MESTD of Republic of Serbia [171020]; U.S. Department of Energy Office of Science, Office of Basic Energy Sciences [DE-FC02-04ER15533, NDRL 5095]; COST Actions [CM1204, CM1301] This work was supported by the ANR, France, under Project No. ANR-08-BLAN-0065. M.Lj.R. and A.R.M. acknowledge support by the MESTD of Republic of Serbia under Project No. #171020. The Notre Dame Radiation Laboratory is supported by the U.S. Department of Energy Office of Science, Office of Basic Energy Sciences under Award No. DE-FC02-04ER15533 (this is document number NDRL 5095). A.R.M. and M.Lj.R. acknowledge support from the COST Actions CM1204 (XLIC) and CM1301 (CELINA). We thank Dr. Christophe Nicolas for his help to assemble the experiment and the general staff of the DISCO, DESIRS, and PLEIADES beamlines of the SOLEIL synchrotron radiation facility for the technical support. Amer inst physics Melville}, abstract = {We have performed inner-shell electron impact action spectroscopy of mass and charge selected macromolecular ions. For this purpose, we have coupled a focusing electron gun with a linear quadrupole ion trap mass spectrometer. This experiment represents a proof of principle that an energy-tunable electron beam can be used in combination with radio frequency traps as an activation method in tandem mass spectrometry (MS2) and allows performing action spectroscopy. Electron impact MS2 spectra of multiply protonated ubiquitin protein ion have been recorded at incident electron energies around the carbon 1 s excitation. Both MS2 and single ionization energy dependence spectra are compared with literature data obtained using the soft X-ray activation conditions. (C) 2016 AIP Publishing LLC.}, ISSN = {0003-6951}, DOI = {10.1063/1.4941798}, URL = {://WOS:000373056300057}, year = {2016}, type= {Article}, } - D. J. Arismendi-Arrieta, M. Riera, P. Bajaj, R. Prosmiti, and F. Paesani, “i-TTM Model for Ab Initio-Based Ion-Water Interaction Potentials. 1. Halide-Water Potential Energy Functions,” Journal of Physical Chemistry B, vol. 120, iss. 8, pp. 1822-1832, 2016.
[Bibtex]@article{3.3, author = {Arismendi-Arrieta, D. J. and Riera, M. and Bajaj, P. and Prosmiti, R. and Paesani, F.}, title = {i-TTM Model for Ab Initio-Based Ion-Water Interaction Potentials. 1. Halide-Water Potential Energy Functions}, journal = {Journal of Physical Chemistry B}, volume = {120}, number = {8}, pages = {1822-1832}, note = {ISI Document Delivery No.: DF7UI Times Cited: 0 Cited Reference Count: 81 Arismendi-Arrieta, Daniel J. Riera, Marc Bajaj, Pushp Prosmiti, Rita Paesani, Francesco National Science Foundation Center for Chemical Innovation "Center for Aerosol Impacts on Climate and the Environment" [CHE-1305427]; MICINN [FIS2011-29596-C02-01, FIS2014-51933-P]; COST Actions [CM1204, CM1405]; National Science Foundation [ACI-1053575, TG-CHE110009]; FPI-MEC predoctoral fellowships [BES-2012-054209, EEBB-I-14-08152]; Centro de Calculo (IFF) and SGAI (CSIC) We thank Dr. Andreas Gotz for providing the SWM4-NDP binding energies, and Prof. Andres Cisneros and Ms. Hedieh Torabifard for providing the AMOEBA binding energies. We also thank Dr. Greg Medders for valuable discussions. This research was supported by the National Science Foundation Center for Chemical Innovation "Center for Aerosol Impacts on Climate and the Environment" (grant No. CHE-1305427) as well as by MICINN grants No. FIS2011-29596-C02-01 and FIS2014-51933-P, and COST Actions CM1204 (XLIC) and CM1405 (MOLIM). This work used the Extreme Science and Engineering Discovery Environment (XSEDE), which is supported by the National Science Foundation (grant No. ACI-1053575, allocation TG-CHE110009), as well as computational resource of the Centro de Calculo (IFF) and SGAI (CSIC). D.J.A.-A. acknowledges the FPI-MEC predoctoral fellowships Nos. BES-2012-054209 and EEBB-I-14-08152. Amer chemical soc Washington}, abstract = {New potential energy functions (i-TTM) describing the interactions between halide ions and water molecules are reported. The i-TTM potentials are derived from fits to electronic structure data and include an explicit treatment of two-body repulsion, electrostatics, and dispersion energy. Many-body effects are represented through classical polarization within an extended Thole-type model. By construction, the i-TTM potentials are compatible with the flexible and fully ab initio MB-pol potential, which has recently been shown to accurately predict the properties of water from the gas to the condensed phase. The accuracy of the i-TTM potentials is assessed through extensive comparisons with CCSD(T)-F12, DF-MP2, and DFT data as well as with results obtained with common polarizable force fields for X-(H2O)(n) clusters with X- = F-, Cl-, Br-, and I-, and n = 1-8. By construction, the new i-TTM potentials will enable direct simulations of vibrational spectra of halide-water systems from clusters to bulk and interfaces.}, ISSN = {1520-6106}, DOI = {10.1021/acs.jpcb.5b09562}, URL = {://WOS:000371562700047}, year = {2016}, type= {Article}, } - O. Brea, O. Mo, and M. Yanez, “Ga+ Basicity and Affinity Scales Based on High-Level AbInitio Calculations,” Chemphyschem, vol. 16, iss. 15, pp. 3206-3213, 2015.
[Bibtex]@article{3.4, author = {Brea, O. and Mo, O. and Yanez, M.}, title = {Ga+ Basicity and Affinity Scales Based on High-Level AbInitio Calculations}, journal = {Chemphyschem}, volume = {16}, number = {15}, pages = {3206-3213}, note = {Brea, Oriana Mo, Otilia Yanez, Manuel}, abstract = {The structure, relative stability and bonding of complexes formed by the interaction between Ga+ and a large set of compounds, including hydrocarbons, aromatic systems, and oxygen-, nitrogen-, fluorine and sulfur-containing Lewis bases have been investigated through the use of the high-level composite ab initio Gaussian-4 theory. This allowed us to establish rather accurate Ga+ cation affinity (GaCA) and Ga+ cation basicity (GaCB) scales. The bonding analysis of the complexes under scrutiny shows that, even though one of the main ingredients of the Ga+-base interaction is electrostatic, it exhibits a non-negligible covalent character triggered by the presence of the low-lying empty 4p orbital of Ga+, which favors a charge donation from occupied orbitals of the base to the metal ion. This partial covalent character, also observed in AlCA scales, is behind the dissimilarities observed when GaCA are compared with Li+ cation affinities, where these covalent contributions are practically nonexistent. Quite unexpectedly, there are some dissimilarities between several Ga+-complexes and the corresponding Al+-analogues, mainly affecting the relative stability of -complexes involving aromatic compounds.}, ISSN = {1439-4235}, DOI = {10.1002/cphc.201500574}, URL = {://WOS:000363422600012}, year = {2015}, } - B. D. Bruner, Z. Masin, M. Negro, F. Morales, D. Brambila, M. Devetta, D. Facciala, A. G. Harvey, M. Ivanov, Y. Mairesse, S. Patchkovskii, V. Serbinenko, H. Soifer, S. Stagira, C. Vozzi, N. Dudovich, and O. Smirnova, “Multidimensional high harmonic spectroscopy of polyatomic molecules: detecting sub-cycle laser-driven hole dynamics upon ionization in strong mid-IR laser fields,” Faraday Discussions, vol. 194, pp. 369-405, 2016.
[Bibtex]@article{3.54, author = {Bruner, B. D. and Masin, Z. and Negro, M. and Morales, F. and Brambila, D. and Devetta, M. and Facciala, D. and Harvey, A. G. and Ivanov, M. and Mairesse, Y. and Patchkovskii, S. and Serbinenko, V. and Soifer, H. and Stagira, S. and Vozzi, C. and Dudovich, N. and Smirnova, O.}, title = {Multidimensional high harmonic spectroscopy of polyatomic molecules: detecting sub-cycle laser-driven hole dynamics upon ionization in strong mid-IR laser fields}, journal = {Faraday Discussions}, volume = {194}, pages = {369-405}, note = {ISI Document Delivery No.: EI3WD Times Cited: 0 Cited Reference Count: 69 Bruner, Barry D. Masin, Zdenek Negro, Matteo Morales, Felipe Brambila, Danilo Devetta, Michele Facciala, Davide Harvey, Alex G. Ivanov, Misha Mairesse, Yann Patchkovskii, Serguei Serbinenko, Valeria Soifer, Hadas Stagira, Salvatore Vozzi, Caterina Dudovich, Nirit Smirnova, Olga Deutsche Forschungsgemeinschaft [Sm292/5-1, IV152/7-1]; EU ITN MEDEA [AMD-641789-17]; EPSRC/DSTL MURI grant [EP/N018680/1]; European Cooperation in Science and Technology (COST) [CM1204 XLIC]; Minerva Foundation; Israeli Science Foundation; European Research Council Starting Research Grant MIDAS; Crown Photonics Center; I-Core Center; European Union [641272] Z. M., F. M. and O. S. gratefully acknowledge the support of Deutsche Forschungsgemeinschaft, project Sm292/5-1, A. G. H. and M. I. gratefully acknowledge the support of Deutsche Forschungsgemeinschaft, project IV152/7-1. The MBI (Z. M., F. M., A. G. H., O. S.) and Polimi (C. V., S. S.) nodes gratefully acknowledge the support of their collaboration via EU ITN MEDEA - AMD-641789-17 project. M. I. gratefully acknowledges the support of EPSRC/DSTL MURI grant EP/N018680/1. The authors gratefully acknowledge the support of their collaboration trough European Cooperation in Science and Technology (COST), program CM1204 XLIC. Prof. Nirit Dudovich is the incumbent of the Robin Chemers Neustein Professorial Chair. N. D. gratefully acknowledges the Minerva Foundation, the Israeli Science Foundation, the European Research Council Starting Research Grant MIDAS, the Crown Photonics Center, and the I-Core Center for financial support. This project has received funding from the European Union's Horizon 2020 research and innovation programme under the Marie Sklodowska-Curie grant agreement No. 641272. Royal soc chemistry Cambridge}, abstract = {High harmonic generation (HHG) spectroscopy has opened up a new frontier in ultrafast science, where electronic dynamics can be measured on an attosecond time scale. The strong laser field that triggers the high harmonic response also opens multiple quantum pathways for multielectron dynamics in molecules, resulting in a complex process of multielectron rearrangement during ionization. Using combined experimental and theoretical approaches, we show how multidimensional HHG spectroscopy can be used to detect and follow electronic dynamics of core rearrangement on sub-laser cycle time scales. We detect the signatures of laser-driven hole dynamics upon ionization and reconstruct the relative phases and amplitudes for relevant ionization channels in a CO2 molecule on a sub-cycle time scale. Reconstruction of channel-resolved complex ionization amplitudes on attosecond time scales has been a long-standing goal of high harmonic spectroscopy. Our study brings us one step closer to fulfilling this initial promise and developing robust schemes for sub-femtosecond imaging of multielectron rearrangement in complex molecular systems.}, ISSN = {1359-6640}, DOI = {10.1039/c6fd00130k}, URL = {://WOS:000392422200017}, year = {2016}, type= {Article}, } - T. Dimitrov, H. Appel, J. I. Fuks, and A. Rubio, “Exact maps in density functional theory for lattice models,” New Journal of Physics, vol. 18, 2016.
[Bibtex]@article{3.56, author = {Dimitrov, T. and Appel, H. and Fuks, J. I. and Rubio, A.}, title = {Exact maps in density functional theory for lattice models}, journal = {New Journal of Physics}, volume = {18}, note = {ISI Document Delivery No.: ES8RA Times Cited: 1 Cited Reference Count: 73 Dimitrov, Tanja Appel, Heiko Fuks, Johanna I. Rubio, Angel European Research Council Advanced Grant DYNamo [ERC-2010-AdG-267374]; Spanish Grant [FIS2013-46159-C3-1-P]; Grupos Consolidados UPV/EHUdel Gobierno Vasco [IT578-13]; COST Action (XLIC) [CM1204]; COST Action (EUSpec) [MP1306] The authors thank Professor Matthias Scheffler for his support, Johannes Flick, Jessica Walkenhorst and Viktor Atalla for very useful discussions and comments, and Nicola Kleppmann, Teresa Reinhard and Anne Hodgson for comments on the manuscript. We acknowledge financial support from the European Research Council Advanced Grant DYNamo (ERC-2010-AdG-267374), Spanish Grant (FIS2013-46159-C3-1-P), Grupos Consolidados UPV/EHUdel Gobierno Vasco (IT578-13), COST Actions CM1204 (XLIC), and MP1306 (EUSpec). Iop publishing ltd Bristol}, abstract = {In the present work, we employ exact diagonalization for model systems on a real-space lattice to explicitly construct the exact density-to-potential and graphically illustrate the complete exact density-to-wavefunction map that underly the Hohenberg-Kohn theorem in density functional theory. Having the explicit wavefunction-to-density map at hand, we are able to construct arbitrary observables as functionals of the ground-state density. Weanalyze the density-to-potential map as the distance between the fragments of a system increases and the correlation in the system grows. We observe a feature that gradually develops in the density-to-potential map as well as in the density-towavefunction map. This feature is inherited by arbitrary expectation values as functional of the ground-state density. Weexplicitly show the excited-state energies, the excited-state densities, and the correlation entropy as functionals of the ground-state density. All of them show this exact feature that sharpens as the coupling of the fragments decreases and the correlation grows. Wedenominate this feature as intra-system steepening and discuss how it relates to the well-known inter-system derivative discontinuity. The inter-system derivative discontinuity is an exact concept for coupled subsystems with degenerate ground state. However, the coupling between subsystems as in charge transfer processes can lift the degeneracy. An important conclusion is that for such systems with a neardegenerate ground state, the corresponding cut along the particle numberNof the exact density functionals is differentiable with a well-defined gradient near integer particle number.}, ISSN = {1367-2630}, DOI = {10.1088/1367-2630/18/8/083004}, URL = {://WOS:000399823300001}, year = {2016}, type= {Article}, } - A. M. Lamsabhi, S. Gutierrez-Oliva, O. Mo, A. Toro-Labbe, and M. Yanez, “Effects of the Ionization in the Tautomerism of Uracil: A Reaction Electronic Flux Perspective,” Journal of Computational Chemistry, vol. 36, iss. 28, pp. 2135-2145, 2015.
[Bibtex]@article{3.59, author = {Lamsabhi, A. M. and Gutierrez-Oliva, S. and Mo, O. and Toro-Labbe, A. and Yanez, M.}, title = {Effects of the Ionization in the Tautomerism of Uracil: A Reaction Electronic Flux Perspective}, journal = {Journal of Computational Chemistry}, volume = {36}, number = {28}, pages = {2135-2145}, note = {Lamsabhi, Al Mokhtar Gutierrez-Oliva, Soledad Mo, Otilia Toro-Labbe, Alejandro Yanez, Manuel}, abstract = {The one-step tautomerization processes of uracil and its radical cation and radical anion have been investigated in the light of the reaction force and reaction electronic flux (REF) formalisms. The relative energies of the different tautomers as well as the corresponding tautomerization barriers have been obtained through the use of the G4 high-level ab initio method and by means of B3LYP/6-311+G(3df,2p)//B3LYP/6-311+G(d, p) calculations. Systematically, the enol radical cations are more stable in relative terms than the neutral, due to the higher ionization energy of the diketo forms with respect to the enolic ones. Conversely, the enol radical anions, with the only exception of the 2-keto-N1 anion, are found to be less stable than the neutral. The effects of the ionization are also sizable on the tautomerization barriers although this effect also depends on the particular tautomerization process. The reaction force analysis shows that all reactions are mainly activated through structural rearrangements that initiate the electronic activity. This electronic activity is monitored along the reaction coordinate through the REF that obeys a delicate balance between the acid and basic character of the atoms involved in the hydrogen transfer. (C) 2015 Wiley Periodicals, Inc.}, ISSN = {0192-8651}, DOI = {10.1002/jcc.24054}, URL = {://WOS:000363700500007}, year = {2015}, } - M. Reinhard, T. J. Penfold, F. A. Lima, J. Rittmann, M. H. Rittmann-Frank, R. Abela, I. Tavernelli, U. Rothlisberger, C. J. Milne, and M. Chergui, “Photooxidation and photoaquation of iron hexacyanide in aqueous solution: A picosecond X-ray absorption study,” Structural Dynamics-Us, vol. 1, iss. 2, 2014.
[Bibtex]@article{3.667, author = {Reinhard, M. and Penfold, T. J. and Lima, F. A. and Rittmann, J. and Rittmann-Frank, M. H. and Abela, R. and Tavernelli, I. and Rothlisberger, U. and Milne, C. J. and Chergui, M.}, title = {Photooxidation and photoaquation of iron hexacyanide in aqueous solution: A picosecond X-ray absorption study}, journal = {Structural Dynamics-Us}, volume = {1}, number = {2}, note = {ISI Document Delivery No.: CI8AD Times Cited: 4 Cited Reference Count: 48 Reinhard, M. Penfold, T. J. Lima, F. A. Rittmann, J. Rittmann-Frank, M. H. Abela, R. Tavernelli, I. Rothlisberger, U. Milne, C. J. Chergui, M. Swiss NSF through the NCCR MUST 'Molecular ultrafast science and technology' [200021_144517, 200020_135502, 200021_137596]; COST Actions [CM0702, CM1202, CM1204, C08.0101, C13.0062] This work was funded by the Swiss NSF through the NCCR MUST 'Molecular ultrafast science and technology' and via Contracts No. 200021_144517, 200020_135502 and 200021_137596. We also thank support from the COST Actions Nos. CM0702, CM1202, and CM1204 via the SBFI Contract Nos. C08.0101 and C13.0062. We are grateful to the staff of the microXAS beamline of the SLS (PSI-Villigen) for their support during the measurements. Amer inst physics Melville}, abstract = {We present a picosecond Fe K-edge absorption study of photoexcited ferrous and ferric hexacyanide in water under 355 and 266 nm excitation. Following 355 nm excitation, the transient spectra for the ferrous and ferric complexes exhibit a red shift of the edge reflecting an increased electron density at the Fe atom. For the former, an enhanced pre-edge transition is also observed. These observations are attributed to the aquated [Fe(CN)(5)OH2](3-) species, based on quantum chemical calculations which also provide structural parameters. Upon 266 nm excitation of the ferric complex, a transient reminiscent of the aquated species is observed (appearance of a pre-edge feature and red shift of the edge) but it is different from that obtained under 355 nm excitation. This points to a new reaction channel occurring through an intermediate state lying between these two excitation energies. Finally, 266 nm excitation of the ferrous species is dominated by the photooxidation channel with formation of the ferric complex as main photoproduct. However, we observe an additional minor photoproduct, which is identical to the 266 nm generated photoproduct of the ferric species, suggesting that under our experimental conditions, the pump pulse photooxidises the ferrous complex and re-excites the primary ferric photoproduct. (C) 2014 Author(s). All article content, except where otherwise noted, is licensed under a Creative Commons Attribution 3.0 Unported License.}, ISSN = {2329-7778}, DOI = {10.1063/1.4871751}, URL = {://WOS:000354988600004}, year = {2014}, type= {Article}, } - M. Casadei, X. G. Ren, P. Rinke, A. Rubio, and M. Scheffler, “Density functional theory study of the alpha-gamma phase transition in cerium: Role of electron correlation and f-orbital localization,” Physical Review B, vol. 93, iss. 7, 2016.
[Bibtex]@article{3.74, author = {Casadei, M. and Ren, X. G. and Rinke, P. and Rubio, A. and Scheffler, M.}, title = {Density functional theory study of the alpha-gamma phase transition in cerium: Role of electron correlation and f-orbital localization}, journal = {Physical Review B}, volume = {93}, number = {7}, note = {ISI Document Delivery No.: DF5NE Times Cited: 0 Cited Reference Count: 150 Casadei, Marco Ren, Xinguo Rinke, Patrick Rubio, Angel Scheffler, Matthias Academy of Finland through its Centres of Excellence Programme [251748, 284621]; European Research Council Advanced Grant DYNamo [ERC-2010-AdG-267374]; Ministerio de Economia y Competitividad [FIS2013-46159-C3-1-P]; Grupos Consolidados UPV/EHU del Gobierno Vasco [IT578-13]; European Community FP7 project CRONOS [280879-2]; COST Actions [CM1204, MP1306] This work was supported by the Academy of Finland through its Centres of Excellence Programme under Projects No. 251748 and No. 284621. A.R. acknowledges financial support from the European Research Council Advanced Grant DYNamo (ERC-2010-AdG-267374), Ministerio de Economia y Competitividad No. FIS2013-46159-C3-1-P, Grupos Consolidados UPV/EHU del Gobierno Vasco (IT578-13), European Community FP7 project CRONOS (Grant No. 280879-2), and COST Actions No. CM1204 (XLIC) and No. MP1306 (EUSpec). Amer physical soc College pk}, abstract = {The long standing problem of the alpha-gamma phase transition in cerium metal is approached by treating all electrons at the same quantum mechanical level, using both hybrid functionals (PBE0 and HSE06) and exact exchange plus correlation in the random-phase approximation (EX+cRPA). The exact-exchange contribution in PBE0 and HSE06 is crucial to produce two distinct solutions that can be associated with the a and. phases. An analysis of the band structure and the electron density reveals a localization and delocalization behavior of the f electrons in the. and a phases, respectively. However, a quantitative agreement with the extrapolated phase diagram to zero temperature is achieved only with EX+cRPA, based on the hybrid functional starting point. We predict that a pressure induced phase transition should exist at or close to T = 0 K. By adding entropic contributions we determine the pressure-temperature phase diagram, which is in reasonable agreement with experiment.}, ISSN = {2469-9950}, DOI = {10.1103/PhysRevB.93.075153}, URL = {://WOS:000371398000001}, year = {2016}, type= {Article}, } - M. Robledo, S. Diaz-Tendero, F. Martin, and M. Alcami, “Theoretical study of the interaction between molecular hydrogen and MC60 (+) complexes,” Rsc Advances, vol. 6, iss. 33, pp. 27447-27451, 2016.
[Bibtex]@article{3.84, author = {Robledo, M. and Diaz-Tendero, S. and Martin, F. and Alcami, M.}, title = {Theoretical study of the interaction between molecular hydrogen and MC60 (+) complexes}, journal = {Rsc Advances}, volume = {6}, number = {33}, pages = {27447-27451}, note = {ISI Document Delivery No.: DH2VD Times Cited: 0 Cited Reference Count: 35 Robledo, Maitreyi Diaz-Tendero, Sergio Martin, Fernando Alcami, Manuel MINECO [CTQ2013-43698 P, FIS2013-42002 R]; NANOFRONTMAG (CAM); European COST Action XLIC; Spanish Ministerio de Economia y Competitividad [CTQ2010-17006] We acknowledge the generous allocation of computer time at the Centro de Computacion Cientifica at the Universidad Autonoma de Madrid (CCC-UAM). This work was partially supported by the projects CTQ2013-43698 P and FIS2013-42002 R (MINECO), and NANOFRONTMAG (CAM), and the European COST Action XLIC. M. R. acknowledges the FPI grant associated with the project CTQ2010-17006 of the Spanish Ministerio de Economia y Competitividad. S. D.-T. gratefully acknowledges the "Ramon y Cajal" program of the Spanish Ministerio de Educacion y Ciencia. Royal soc chemistry Cambridge}, abstract = {In this work we present a density functional theory study of the interaction between a positively charged exohedral metallofullerene and several hydrogen molecules. For this purpose we have chosen Li+, Ti+, V+ and Cu+ as the metal cations, since they represent a good sample of ionic or covalent interactions with the carbon cage. We have found that the interaction between the hydrogen molecules and the metal cation strongly depends on the type of interaction between the metal cation and the fullerene. Furthermore, the hydrogen saturation around the metal is also determined by the nature of the metal.}, ISSN = {2046-2069}, DOI = {10.1039/c6ra00501b}, URL = {://WOS:000372644100021}, year = {2016}, type= {Article}, } - X. J. Liu, Q. Miao, F. Gel’mukhanov, M. Patanen, O. Travnikova, C. Nicolas, H. Agren, K. Ueda, and C. Miron, “Einstein-Bohr recoiling double-slit gedanken experiment performed at the molecular level,” Nature Photonics, vol. 9, iss. 2, pp. 120-125, 2015.
[Bibtex]@article{32.4, author = {Liu, X. J. and Miao, Q. and Gel'mukhanov, F. and Patanen, M. and Travnikova, O. and Nicolas, C. and Agren, H. and Ueda, K. and Miron, C.}, title = {Einstein-Bohr recoiling double-slit gedanken experiment performed at the molecular level}, journal = {Nature Photonics}, volume = {9}, number = {2}, pages = {120-125}, note = {ISI Document Delivery No.: CB0YT Times Cited: 1 Cited Reference Count: 44 Liu, Xiao-Jing Miao, Quan Gel'mukhanov, Faris Patanen, Minna Travnikova, Oksana Nicolas, Christophe Agren, Hans Ueda, Kiyoshi Miron, Catalin 'Laboratoire d'Excellence Physics Atoms Light Matter' (LabEx PALM) by the French National Research Agency (ANR) [ANR-10-LABX-0039]; European Union [252781]; European Cooperation in Science and Technology (COST) action [CM1204-XUV]; Triangle de la Physique [2007-010T]; Japan Society for the Promotion of Science (JSPS); Swedish Research Council (VR) [621-2012-3675, 621-2012-3347] Experiments were performed at the PLEIADES beamline at SOLEIL synchrotron, France (proposal no. 99110013). The authors thank N. Kosugi for sharing knowledge of the oxygen molecule, D. Serban and P. Morin for stimulating discussions about the physical interpretation, E. Robert for technical assistance and the SOLEIL staff for the smooth running of the facility. This work is supported by a public grant from the 'Laboratoire d'Excellence Physics Atoms Light Matter' (LabEx PALM) overseen by the French National Research Agency (ANR) as part of the 'Investissements d'Avenir' programme (reference no. ANR-10-LABX-0039). The research leading to these results has also received funding from the European Union Seventh Framework Programme (FP7/2007-2013) under grant agreement no. 252781 and the European Cooperation in Science and Technology (COST) action CM1204-XUV/X-ray light and fast ions for ultrafast chemistry (XLIC), from Triangle de la Physique under contract no. 2007-010T, from the Japan Society for the Promotion of Science (JSPS) and from the Swedish Research Council (VR) under grants nos 621-2012-3675 (F.G.) and 621-2012-3347 (H.A.). Nature publishing group London}, abstract = {Double-slit experiments illustrate the quintessential proof for wave-particle complementarity. If information is missing about which slit the particle has traversed, the particle, behaving as a wave, passes simultaneously through both slits. This wave-like behaviour and corresponding interference is absent if 'which-slit' information exists. The essence of Einstein-Bohr's debate about wave-particle duality was whether the momentum transfer between a particle and a recoiling slit could mark the path, thus destroying the interference. To measure the recoil of a slit, the slits should move independently. We showcase a materialization of this recoiling double-slit gedanken experiment by resonant X-ray photoemission from molecular oxygen for geometries near equilibrium (coupled slits) and in a dissociative state far away from equilibrium (decoupled slits). Interference is observed in the former case, while the electron momentum transfer quenches the interference in the latter case owing to Doppler labelling of the counter-propagating atomic slits, in full agreement with Bohr's complementarity.}, ISSN = {1749-4885}, DOI = {10.1038/nphoton.2014.289}, URL = {://WOS:000349354300018}, year = {2015}, type= {Article}, } - F. Calegari, D. Ayuso, A. Trabattoni, L. Belshaw, S. De Camillis, S. Anumula, F. Frassetto, L. Poletto, A. Palacios, P. Decleva, J. B. Greenwood, F. Martin, and M. Nisoli, “Ultrafast electron dynamics in phenylalanine initiated by attosecond pulses,” Science, vol. 346, iss. 6207, pp. 336-339, 2014.
[Bibtex]@article{33.6, author = {Calegari, F. and Ayuso, D. and Trabattoni, A. and Belshaw, L. and De Camillis, S. and Anumula, S. and Frassetto, F. and Poletto, L. and Palacios, A. and Decleva, P. and Greenwood, J. B. and Martin, F. and Nisoli, M.}, title = {Ultrafast electron dynamics in phenylalanine initiated by attosecond pulses}, journal = {Science}, volume = {346}, number = {6207}, pages = {336-339}, note = {ISI Document Delivery No.: AQ7ZY Times Cited: 0 Cited Reference Count: 30 Calegari, F. Ayuso, D. Trabattoni, A. Belshaw, L. De Camillis, S. Anumula, S. Frassetto, F. Poletto, L. Palacios, A. Decleva, P. Greenwood, J. B. Martin, F. Nisoli, M. European Research Council under ERC [227355 ELYCHE, 290853 XCHEM]; LASERLAB-EUROPE (European Commission) [284464]; European COST Action [CM1204 XLIC]; Ministerio de Ciencia e Innovacion [FIS2010-15127]; ERA-Chemistry project [PIM2010EEC-00751]; European grant MC-ITN CORINF [268284]; European grant MC-RG ATTOTREND [268284]; UK's Science and Technology Facilities Council; Engineering and Physical Sciences Research Council [EP/J007048/1]; Leverhulme Trust [RPG-2012-735]; Northern Ireland Department of Employment and Learning We acknowledge support from the European Research Council under ERC grant nos. 227355 ELYCHE and 290853 XCHEM, LASERLAB-EUROPE (grant agreement no. 284464, European Commission's Seventh Framework Programme), European COST Action CM1204 XLIC, the Ministerio de Ciencia e Innovacion project FIS2010-15127, the ERA-Chemistry project PIM2010EEC-00751, European grants MC-ITN CORINF and MC-RG ATTOTREND 268284, UK's Science and Technology Facilities Council Laser Loan Scheme, the Engineering and Physical Sciences Research Council (grant EP/J007048/1), the Leverhulme Trust (grant RPG-2012-735), and the Northern Ireland Department of Employment and Learning. Amer assoc advancement science Washington}, abstract = {In the past decade, attosecond technology has opened up the investigation of ultrafast electronic processes in atoms, simple molecules, and solids. Here, we report the application of isolated attosecond pulses to prompt ionization of the amino acid phenylalanine and the subsequent detection of ultrafast dynamics on a sub-4.5-femtosecond temporal scale, which is shorter than the vibrational response of the molecule. The ability to initiate and observe such electronic dynamics in polyatomic molecules represents a crucial step forward in attosecond science, which is progressively moving toward the investigation of more and more complex systems.}, ISSN = {0036-8075}, DOI = {10.1126/science.1254061}, URL = {://WOS:000343041100040}, year = {2014}, type= {Article}, } - S. Bruna, A. F. Garrido-Castro, J. Perles, M. M. Montero-Campillo, O. Mo, A. E. Kaifer, and I. Cuadrado, “Multi-Ferrocene-Containing Silanols as Redox-Active Anion Receptors,” Organometallics, vol. 35, iss. 20, pp. 3507-3519, 2016.
[Bibtex]@article{4.186, author = {Bruna, S. and Garrido-Castro, A. F. and Perles, J. and Montero-Campillo, M. M. and Mo, O. and Kaifer, A. E. and Cuadrado, I.}, title = {Multi-Ferrocene-Containing Silanols as Redox-Active Anion Receptors}, journal = {Organometallics}, volume = {35}, number = {20}, pages = {3507-3519}, note = {ISI Document Delivery No.: EA0YF Times Cited: 0 Cited Reference Count: 90 Bruna, Sonia Garrido-Castro, Alberto F. Perles, Josefina Merced Montero-Campillo, M. Mo, Otilia Kaifer, Angel E. Cuadrado, Isabel Spanish Ministerio de Economia y Competitividad (MINECO) [CTQ2012-30728, CTQ2015-63997-C2-1-P, CTQ2013-43698-P]; Comunidad Autonoma de Madrid [FOTOCARBON-CM S2013/MIT-2841, CHE-1412455] The authors are grateful to the Spanish Ministerio de Economia y Competitividad (MINECO) (projects CTQ2012-30728, CTQ2015-63997-C2-1-P, and CTQ2013-43698-P) for the generous support of this work. M.M.M.-C. and O.M. thank the STSM COST Action CM1204 and the Project FOTOCARBON-CM S2013/MIT-2841 of the Comunidad Autonoma de Madrid. Computational time at Centro de Computacion Cientifica (CCC) of Universidad Autonoma de Madrid is acknowledged. A.E.K. acknowledges the support from the National Science Foundation (CHE-1412455). Amer chemical soc Washington}, abstract = {The ability of diferrocenylsilanediol, Fc(2)Si(OH)(2) (5), and 1,1,3,3-tetraferrocenyldisiloxane-1,3-diol, Fc(2)(HO)Si-O-Si(OH)Fc(2) (6), to act as new electroactive anion receptors for either acetate or chloride anions has been investigated in solution, in the solid state, and in the gas phase. H-1 NMR spectroscopic titrations with anions reveal that the binding interaction causes chemical-shift perturbations not only in the Si OH hydrogen-bonding donor motif but also in the ferrocenyl protons of receptors 5 and 6. Square-wave voltammetric studies evidence that multiferrocenyl silanols 5 and 6 exhibit higher ability for electrochemical sensing of acetate than chloride, since the corresponding half-wave potentials (E-1/2) for the successive ferrocene oxidations display a higher cathodic shift in the presence of such an anion. Furthermore, single-crystal X-ray diffraction analyses of the tetrabutylammoinum salts of complexes [Fc(2)Si(OH)(2)center dot CH3COO](-) (8), [Fc(2)Si(OH)(2)center dot Cl](-) (9), [Fc(2)(HO)Si-O-Si(OH)Fc(2)center dot CH3COO](-) (10), [{Fc(2)(HO)Si-O-Si(OH)Fc(2)}(2)center dot CH3COO](-) (11), and [Fc(2)(HO)Si-O-Si(OH)Fc(2)center dot Cl](-) (12) confirm that redox-active silanol receptors 5 and 6 can bind the acetate and chloride anions in the solid state. Electronic structure calculations were carried out for 5 to explore the intrinsic ability of the silanediol group to bind these anions in a vacuum.}, ISSN = {0276-7333}, DOI = {10.1021/acs.organomet.6b00559}, URL = {://WOS:000386314800012}, year = {2016}, type= {Article}, } - A. Martin-Somer, O. Mo, M. Yanez, and J. C. Guillemin, “Acidity enhancement of unsaturated bases of group 15 by association with borane and beryllium dihydride. Unexpected boron and beryllium Bronsted acids,” Dalton Transactions, vol. 44, iss. 3, pp. 1193-1202, 2015.
[Bibtex]@article{4.2, author = {Martin-Somer, A. and Mo, O. and Yanez, M. and Guillemin, J. C.}, title = {Acidity enhancement of unsaturated bases of group 15 by association with borane and beryllium dihydride. Unexpected boron and beryllium Bronsted acids}, journal = {Dalton Transactions}, volume = {44}, number = {3}, pages = {1193-1202}, note = {ISI Document Delivery No.: AW6ZD Times Cited: 0 Cited Reference Count: 56 Martin-Somer, Ana Mo, Otilia Yanez, Manuel Guillemin, Jean-Claude Ministerio de Economia y Competitividad [CTQ2012-35513-C02-01]; CMST COST Action CM1204; Project MADRISOLAR2 of the Comunidad Autonoma de Madrid [S2009PPQ/1533]; Ministerio de Economia y Competitividad of Spain This work was partially supported by the Ministerio de Economia y Competitividad (project no. CTQ2012-35513-C02-01), by the CMST COST Action CM1204, and by the Project MADRISOLAR2, Ref.: S2009PPQ/1533 of the Comunidad Autonoma de Madrid. AMS acknowledges a FPI contract from the Ministerio de Economia y Competitividad of Spain. The computational time at Centro de Computacion Cientifica (CCC) of Universidad Autonoma de Madrid is also acknowledged. Royal soc chemistry Cambridge}, abstract = {The intrinsic acidity of CH2=CHXH2, HC equivalent to CXH2 (X = N, P, As, Sb) derivatives and of their complexes with BeH2 and BH3 has been investigated by means of high-level density functional theory and molecular orbital ab initio calculations, using as a reference the ethyl saturated analogues. The acidity of the free systems steadily increases down the group for the three series of derivatives, ethyl, vinyl and ethynyl. The association with both beryllium dihydride and borane leads to a very significant acidity enhancement, being larger for BeH2 than for BH3 complexes. This acidity enhancement, for the unsaturated compounds, is accompanied by a change in the acidity trends down the group, which do not steadily decrease but present a minimum value for both the vinyl- and the ethynyl-phosphine. When the molecule acting as the Lewis acid is beryllium dihydride, the pi-type complexes in which the BeH2 molecules interact with the double or triple bond are found, in some cases, to be more stable, in terms of free energies, than the conventional complexes in which the attachment takes place at the heteroatom, X. The most important finding, however, is that P, As, and Sb ethynyl complexes with BeH2 do not behave as P, As, or Sb Bronsted acids, but unexpectedly as Be acids.}, ISSN = {1477-9226}, DOI = {10.1039/c4dt02292k}, URL = {://WOS:000346413200040}, year = {2015}, type= {Article}, } - I. Alkorta, J. Elguero, O. Mo, M. Yanez, and J. E. Del Bene, “Using beryllium bonds to change halogen bonds from traditional to chlorine-shared to ion-pair bonds,” Physical Chemistry Chemical Physics, vol. 17, iss. 3, pp. 2259-2267, 2015.
[Bibtex]@article{4.5, author = {Alkorta, I. and Elguero, J. and Mo, O. and Yanez, M. and Del Bene, J. E.}, title = {Using beryllium bonds to change halogen bonds from traditional to chlorine-shared to ion-pair bonds}, journal = {Physical Chemistry Chemical Physics}, volume = {17}, number = {3}, pages = {2259-2267}, note = {ISI Document Delivery No.: AW7XA Times Cited: 0 Cited Reference Count: 55 Alkorta, Ibon Elguero, Jose Mo, Otilia Yanez, Manuel Del Bene, Janet E. Ministerio de Economia y Competitividad [CTQ2012-35513-C02]; Project Fotocarbon of the Comunidad Autonoma de Madrid [S2013/MIT-2841]; Consolider on Molecular Nanoscience [CSC2007-00010]; CMST COST Action [CM1204] This work has been partially supported by the Ministerio de Economia y Competitividad (Project No. CTQ2012-35513-C02), the Project Fotocarbon, ref. S2013/MIT-2841 of the Comunidad Autonoma de Madrid, by Consolider on Molecular Nanoscience CSC2007-00010, and by the CMST COST Action CM1204. A generous allocation of computing time at the CTI (CSIC) and at the CCC of the UAM, and the continuing support of the Ohio Supercomputer Center are also acknowledged. Royal soc chemistry Cambridge}, abstract = {Ab initio MP2/aug'-cc-pVTZ calculations have been carried out to investigate the structures, binding energies, and bonding characteristics of binary complexes HFBe:FCl, R2Be:FCl, and FCl:N-base, and of ternary complexes HFBe: FCl: N-base and R2Be: FCl: N-base for R = H, F, Cl; N-base = NH3, NHCH2, NCH. Dramatic synergistic cooperative effects have been found between the Be center dot center dot center dot F beryllium bonds and the Cl center dot center dot center dot N halogen bonds in ternary complexes. The Cl center dot center dot center dot N traditional halogen bonds and the Be center dot center dot center dot F beryllium bonds in binary complexes become significantly stronger in ternary complexes, while the F-Cl bond weakens. Charge-transfer from F to the empty p(sigma) orbital of Be leads to a bending of the XYBe molecule and a change in the hybridization of Be, which in the limit becomes sp(2). As a function of the intrinsic basicity of the nitrogen base and the intrinsic acidity of the Be derivative, the halogen-bond type evolves from traditional to chlorine-shared to ion-pair bonds. The mechanism by which an ion-pair complex is formed is similar to that involved in the dissociative proton attachment process. EOM-CCSD spin-spin coupling constants (1X)J(Cl-N) across the halogen bond in these complexes also provide evidence of the same evolution of the halogen-bond type.}, ISSN = {1463-9076}, DOI = {10.1039/c4cp04574b}, URL = {://WOS:000346473600084}, year = {2015}, type= {Article}, } - D. J. Arismendi-Arrieta, A. Vitek, and R. Prosmiti, “High Pressure Structural Transitions in Kr Clathrate-Like Clusters,” Journal of Physical Chemistry C, vol. 120, iss. 45, pp. 26093-26102, 2016.
[Bibtex]@article{4.78, author = {Arismendi-Arrieta, D. J. and Vitek, A. and Prosmiti, R.}, title = {High Pressure Structural Transitions in Kr Clathrate-Like Clusters}, journal = {Journal of Physical Chemistry C}, volume = {120}, number = {45}, pages = {26093-26102}, note = {ISI Document Delivery No.: EC8YN Times Cited: 0 Cited Reference Count: 53 Arismendi-Arrieta, Daniel J. Vitek, Ales Prosmiti, Rita MICINN [FIS2014-51933-P]; COST Actions [CM1204, CM1405]; Youth and Sports of the Czech Republic from the National Programme of Sustainability (NPU II) project "IT4Innovations excellence in science" [LQ1602]; Large Infrastructures for Research, Experimental Development and Innovations project "IT4Innovations National Sup ercomputing Center" [LM2018070]; VSB-Technical University of Ostrava [OPEN-7-48, DD-15-32, DD-16-16]; Ministry of Education The authors thank support from MICINN grants No. FIS2014-51933-P, COST Actions CM1204 (XLIC) and CM1405 (MOLIM), the Ministry of Education, Youth and Sports of the Czech Republic from the National Programme of Sustainability (NPU II) project "IT4Innovations excellence in science-LQ1602", and from the Large Infrastructures for Research, Experimental Development and Innovations project "IT4Innovations National Sup ercomputing Center-LM2018070". The calculations were performed on the HPC resources of the IT4Innovations National Supercomputing Center, VSB-Technical University of Ostrava (grants no. OPEN-7-48, DD-15-32, and DD-16-16), and the Centro de Calculo (IFF/SGAI-CSIC). Amer chemical soc Washington}, abstract = {Classical thermodynamic properties of a size specific Kr clathrate-like cluster, modeled by an ab initio and a semiempirical Kr-water potential, were computed from parallel-tempering Monte Carlo simulations. The temperature and pressure dependence of the cluster's heat capacity was studied, and phase diagrams were constructed using a multiple histogram method. By associating the heat capacity (maxima) and the Pearson correlation coefficient (minima/maxima) 9 ri values with the phase transitions, attempts were made to identify such changes to particular cluster structures. Various isomers were computed by local optimizations of the interaction enthalpy at a set of randomly selected configurations at each temperature-pressure grid point. Their energy distributions and relative abundances were then employed to assign the observed phase transitions of the cluster. It was found that the structural changes at high pressures are related to Kr clathrate-like cages, such as those of the sI, sII, and sH hydrates, as well as a new one at higher pressures, formed by tetragons and pentagons. Such transitions, at low temperatures and as pressure increases, are related to the topology of the intermolecular interactions, that are becoming accessible by the sampling in the MC simulations, through the employed volume model.}, ISSN = {1932-7447}, DOI = {10.1021/acs.jpcc.6b07584}, URL = {://WOS:000388429100049}, year = {2016}, type= {Article}, } - C. Ott, A. Kaldun, L. Argenti, P. Raith, K. Meyer, M. Laux, Y. Z. Zhang, A. Blattermann, S. Hagstotz, T. Ding, R. Heck, J. Madronero, F. Martin, and T. Pfeifer, “Reconstruction and control of a time-dependent two-electron wave packet,” Nature, vol. 516, iss. 7531, p. 374-+, 2014.
[Bibtex]@article{41.5, author = {Ott, C. and Kaldun, A. and Argenti, L. and Raith, P. and Meyer, K. and Laux, M. and Zhang, Y. Z. and Blattermann, A. and Hagstotz, S. and Ding, T. and Heck, R. and Madronero, J. and Martin, F. and Pfeifer, T.}, title = {Reconstruction and control of a time-dependent two-electron wave packet}, journal = {Nature}, volume = {516}, number = {7531}, pages = {374-+}, note = {ISI Document Delivery No.: AW8BE Times Cited: 0 Cited Reference Count: 38 Ott, Christian Kaldun, Andreas Argenti, Luca Raith, Philipp Meyer, Kristina Laux, Martin Zhang, Yizhu Blaettermann, Alexander Hagstotz, Steffen Ding, Thomas Heck, Robert Madronero, Javier Martin, Fernando Pfeifer, Thomas Max Planck Research Group Program of the Max Planck Gesellschaft (MPG); Deutsche Forschungsgemeinschaft [PF 790/1-1]; European COST Action [CM1204 XLIC]; European Research Council [290853 XCHEM]; Ministerio de Economia y Competitividad [FIS2010-15127, FIS2013-42002-R, ERA-Chemistry PIM2010EEC-00751]; European grant MC-ITN CORINF We thank E. Lindroth for calculating the dipole moment < 2 rho2vertical bar r vertical bar sp2,3+ >, and A. Voitkiv, Z.-H. Loh and R. Moshammer for discussions. We acknowledge financial support from the Max Planck Research Group Program of the Max Planck Gesellschaft (MPG), the Deutsche Forschungsgemeinschaft (grant no. PF 790/1-1) and the European COST Action CM1204 XLIC. L.A. and F.M. acknowledge computer time from the CCC-UAM and Mare Nostrum supercomputer centres and financial support from the European Research Council under the ERC Advanced Grant no. 290853 XCHEM; the Ministerio de Economia y Competitividad projects FIS2010-15127, FIS2013-42002-R and ERA-Chemistry PIM2010EEC-00751; and the European grant MC-ITN CORINF. Nature publishing group London}, abstract = {The concerted motion of two or more bound electrons governs atomic(1) and molecular(2,3) non-equilibrium processes including chemical reactions, and hence there is much interest in developing a detailed understanding of such electron dynamics in the quantum regime. However, there is no exact solution for the quantum three-body problem, and as a result even the minimal system of two active electrons and a nucleus is analytically intractable(4). This makes experimental measurements of the dynamics of two bound and correlated electrons, as found in the helium atom, an attractive prospect. However, although the motion of single active electrons and holes has been observed with attosecond time resolution(5-7), comparable experiments on two-electron motion have so far remained out of reach. Here we show that a correlated two-electron wave packet can be reconstructed from a 1.2-femtosecond quantum beat among low-lying doubly excited states in helium. The beat appears in attosecond transient-absorption spectra(5,7-9) measured with unprecedentedly high spectral resolution and in the presence of an intensity-tunable visible laser field. We tune the coupling(10-12) between the two low-lying quantum states by adjusting the visible laser intensity, and use the Fano resonance as a phase-sensitive quantum interferometer(13) to achieve coherent control of the two correlated electrons. Given the excellent agreement with large-scalequantum-mechanical calculations for the helium atom, we anticipate that multidimensional spectroscopy experiments of the type we report here will provide benchmark data for testing fundamental few-body quantum dynamics theory in more complex systems. They might also provide a route to the site-specific measurement and control of metastable electronic transition states that are at the heart of fundamental chemical reactions.}, ISSN = {0028-0836}, DOI = {10.1038/nature14026}, URL = {://WOS:000346484800042}, year = {2014}, type= {Article}, } - M. Nisoli, P. Decleva, F. Calegari, A. Palacios, and F. Martin, “Attosecond electron dynamics in molecules,” Chemical Reviews, 2017.
[Bibtex]@article{47.9, author = {Nisoli, M. and Decleva, P. and Calegari, F. and Palacios, A. and Martin, F.}, title = {Attosecond electron dynamics in molecules}, journal = {Chemical Reviews}, abstract = {I}, DOI = {10.1021/acs.chemrev.6b00453}, year = {2017}, type= {Article}, } - N. F. Aguirre, S. Diaz-Tendero, P. A. Hervieux, M. Alcami, and F. Martin, “M3C: A Computational Approach To Describe Statistical Fragmentation of Excited Molecules and Clusters,” Journal of Chemical Theory and Computation, vol. 13, iss. 3, pp. 992-1009, 2017.
[Bibtex]@article{5.5, author = {Aguirre, N. F. and Diaz-Tendero, S. and Hervieux, P. A. and Alcami, M. and Martin, F.}, title = {M3C: A Computational Approach To Describe Statistical Fragmentation of Excited Molecules and Clusters}, journal = {Journal of Chemical Theory and Computation}, volume = {13}, number = {3}, pages = {992-1009}, note = {ISI Document Delivery No.: EO4BK Times Cited: 0 Cited Reference Count: 109 Aguirre, Nestor F. Diaz-Tendero, Sergio Hervieux, Paul-Antoine Alcami, Manuel Martin, Fernando MINECO [FIS2013-42002-R, CTQ2013-43698-P]; CAM project NANOFRONTMAG-CM [S2013/MIT-2850S]; European COST Action [CM1204]; Spanish Ministry of Economy and Competitiveness, through The "Maria de Maeztu" Programme for Units of Excellence in RD [MDM-2014-0377] We thank Karine Beroff and Marin Chabot for enlightening discussions about fragmentation of carbon clusters and for useful comments on their experimental data. We acknowledge the generous allocation of computer time at the "Centro de Computacion Cientifica at the Universidad Autonoma de Madrid" (CCC-UAM). Work was supported by the MINECO projects FIS2013-42002-R and CTQ2013-43698-P, the CAM project NANOFRONTMAG-CM ref S2013/MIT-2850S, and the European COST Action CM1204 XLIC. S.D.-T. gratefully acknowledges the "Ramon y Cajal" program of the Spanish MINECO. Financial support from the Spanish Ministry of Economy and Competitiveness, through The "Maria de Maeztu" Programme for Units of Excellence in R&D (MDM-2014-0377), is acknowledged. Amer chemical soc Washington}, abstract = {The Microcanonical Metropolis Monte Carlo method, based on a random sampling of the density of states, is revisited for the study of molecular fragmentation in the gas phase (isolated molecules, atomic and molecular clusters, complex biomolecules, etc.). A random walk or uniform random sampling in the configurational space (atomic positions) and a uniform random sampling of the relative orientation, vibrational energy, and chemical composition of the fragments is used to estimate the density of states of the system, which is continuously updated as the random sampling populates individual states. The validity and usefulness of the method is demonstrated by applying it to evaluate the caloric curve of a weakly bound rare gas cluster (Ar13), to interpret the fragmentation of highly excited small neutral and singly positively charged carbon clusters (C,,, n = 5,7,9 and Cy,+, n = 4,5) and to simulate the mass spectrum of the acetylene molecule (C2H2).}, ISSN = {1549-9618}, DOI = {10.1021/acs.jctc.6b00984}, URL = {://WOS:000396638800006}, year = {2017}, type= {Article}, } - S. Benkoula, O. Sublemontier, M. Patanen, C. Nicolas, F. Sirotti, A. Naitabdi, F. Gaie-Levrel, E. Antonsson, D. Aureau, F. X. Ouf, S. I. Wada, A. Etcheberry, K. Ueda, and C. Miron, “Water adsorption on TiO2 surfaces probed by soft X-ray spectroscopies: bulk materials vs. isolated nanoparticles,” Scientific Reports, vol. 5, 2015.
[Bibtex]@article{5.58, author = {Benkoula, S. and Sublemontier, O. and Patanen, M. and Nicolas, C. and Sirotti, F. and Naitabdi, A. and Gaie-Levrel, F. and Antonsson, E. and Aureau, D. and Ouf, F. X. and Wada, S. I. and Etcheberry, A. and Ueda, K. and Miron, C.}, title = {Water adsorption on TiO2 surfaces probed by soft X-ray spectroscopies: bulk materials vs. isolated nanoparticles}, journal = {Scientific Reports}, volume = {5}, note = {ISI Document Delivery No.: CT3PI Times Cited: 0 Cited Reference Count: 64 Benkoula, Safia Sublemontier, Olivier Patanen, Minna Nicolas, Christophe Sirotti, Fausto Naitabdi, Ahmed Gaie-Levrel, Francois Antonsson, Egill Aureau, Damien Ouf, Francois-Xavier Wada, Shin-Ichi Etcheberry, Arnaud Ueda, Kiyoshi Miron, Catalin Agence Nationale de la Recherche (ANR) [ANR-07-NANO-0031] The experiments have been performed at the PLEIADES beamline at the SOLEIL Synchrotron, France (Proposal No. 20130466). We thank Dr L. Chiodo for discussion and theoretical assistance, E. Robert for technical assistance, and the SOLEIL staff for stable operation of the equipment and storage ring during the experiments. The aerosol generation and focusing instrumentation used for this work has been funded by the Agence Nationale de la Recherche (ANR) under Grand No. ANR-07-NANO-0031 (Nano-PLEIADES). The authors acknowledge the European COST action CM1204-XUV/X-ray light and fast ions for ultrafast chemistry (XLIC). Nature publishing group London}, abstract = {We describe an experimental method to probe the adsorption of water at the surface of isolated, substrate-free TiO2 nanoparticles (NPs) based on soft X-ray spectroscopy in the gas phase using synchrotron radiation. To understand the interfacial properties between water and TiO2 surface, a water shell was adsorbed at the surface of TiO2 NPs. We used two different ways to control the hydration level of the NPs: in the first scheme, initially solvated NPs were dried and in the second one, dry NPs generated thanks to a commercial aerosol generator were exposed to water vapor. XPS was used to identify the signature of the water layer shell on the surface of the free TiO2 NPs and made it possible to follow the evolution of their hydration state. The results obtained allow the establishment of a qualitative determination of isolated NPs' surface states, as well as to unravel water adsorption mechanisms. This method appears to be a unique approach to investigate the interface between an isolated nano-object and a solvent over-layer, paving the way towards new investigation methods in heterogeneous catalysis on nanomaterials.}, ISSN = {2045-2322}, DOI = {10.1038/srep15088}, URL = {://WOS:000362718600001}, year = {2015}, type= {Article}, } - O. Brea, I. Corral, O. Mo, M. Yanez, I. Alkorta, and J. Elguero, “Beryllium-Based Anion Sponges: Close Relatives of Proton Sponges,” Chemistry-a European Journal, vol. 22, iss. 51, pp. 18322-18325, 2016.
[Bibtex]@article{5.73, author = {Brea, O. and Corral, I. and Mo, O. and Yanez, M. and Alkorta, I. and Elguero, J.}, title = {Beryllium-Based Anion Sponges: Close Relatives of Proton Sponges}, journal = {Chemistry-a European Journal}, volume = {22}, number = {51}, pages = {18322-18325}, note = {ISI Document Delivery No.: EF8SW Times Cited: 0 Cited Reference Count: 24 Brea, Oriana Corral, Ines Mo, Otilia Yanez, Manuel Alkorta, Ibon Elguero, Jose COST Action [CM1204]; [CTQ2015-63997-C2]; [CTQ2013-43698-P]; [FOTOCARBON-CM S2013/MIT-2841] This work was supported by the Projects CTQ2015-63997-C2, CTQ2013-43698-P, FOTOCARBON-CM S2013/MIT-2841, and by the COST Action CM1204. The authors whish to thank J. M. Segovia for his contributions to the graphical material. Wiley-v c h verlag gmbh Weinheim}, abstract = {Through the use of high-level ab initio and density functional calculations it is shown that 1,8-diBeX-naphthalene (X=H, F, Cl, CN, CF3, C(CF3)(3)) derivatives behave as anion sponges, very much as 1,8-bis(dimethylamino)naphthalene derivatives behave as proton sponges. The electron-deficient nature of the BeX substituents, which favors strong charge transfer from the anion towards the former, results in anion affinities that are among the largest ones reported for single neutral molecules.}, ISSN = {0947-6539}, DOI = {10.1002/chem.201604325}, URL = {://WOS:000390600900003}, year = {2016}, type= {Article}, } - S. Bruna, I. Martinez-Montero, A. M. Gonzalez-Vadillo, C. Martin-Fernandez, M. M. Montero-Campillo, O. Mo, and I. Cuadrado, “Ferrocene and Silicon-Containing Oxathiacrown Macrocycles and Linear Oligo-Oxathioethers Obtained via Thiol-Ene Chemistry of a Redox-Active Bifunctional Vinyldisiloxane,” Macromolecules, vol. 48, iss. 19, pp. 6955-6969, 2015.
[Bibtex]@article{5.8, author = {Bruna, S. and Martinez-Montero, I. and Gonzalez-Vadillo, A. M. and Martin-Fernandez, C. and Montero-Campillo, M. M. and Mo, O. and Cuadrado, I.}, title = {Ferrocene and Silicon-Containing Oxathiacrown Macrocycles and Linear Oligo-Oxathioethers Obtained via Thiol-Ene Chemistry of a Redox-Active Bifunctional Vinyldisiloxane}, journal = {Macromolecules}, volume = {48}, number = {19}, pages = {6955-6969}, note = {ISI Document Delivery No.: CT6KI Times Cited: 0 Cited Reference Count: 93 Bruna, Sonia Martinez-Montero, Ignacio Gonzalez-Vadillo, Ana Ma Martin-Fernandez, Carlos Merced Montero-Campillo, M. Mo, Otilia Cuadrado, Isabel Spanish Ministerio de Economia y Competitividad (MINECO) [CTQ2012-30728, CTQ2012-35513-C02-01, CTQ2013-43698]; Comunidad Autonoma de Madrid [FOTO-CARBON-CM S2013/MIT-2841] The manuscript is dedicated to Prof. Vicente Fernandez Herrero on the occasion of his 70th birthday. We gratefully acknowledge the financial support provided by the Spanish Ministerio de Economia y Competitividad (MINECO) projects CTQ2012-30728, CTQ2012-35513-C02-01, and CTQ2013-43698. P. C. Martin-Fernandez, M. M. Montero-Campillo, and O. Mo thank the STSM COST Action CM1204 and the Project FOTO-CARBON-CM S2013/MIT-2841 of the Comunidad Autonoma de Madrid. Computational time at Centro de Computacion Cientifica (CCC) of Universidad Autonoma de Madrid is also acknowledged. Amer chemical soc Washington}, abstract = {The application of 1,3-divinyl-1,3-dimethyl-1,3-diferrocenyldisiloxane [(CH2=CH)FcMeSi](2)O (1) as an efficient electroactive vinylsilane precursor for thiol-ene radical reactions is described. In order to determine if steric or electronic limitations due to the redox-active metallocene moiety might affect the bis(hydrothiolation) of the bifunctional vinylsilane, a model reaction was initially performed between 1 and 2-mercaptoethanol, resulting in the formation of the newly sulfur-containing carbosiloxane 2 in excellent yield. The bis(thiol-ene) reaction of 1 was successfully extended to 2,2'-(ethylenedioxy)diethanethiol, affording a series of novel precisely defined, redox-active oxathiacrown macrocycles (3 and 4(n)) and sulfur-bearing linear oligo-carbosiloxanes (5(n) and 6(n)) with a backbone in which the -S(CH2)(2)-O(CH2)(2)O-(CH2)(2)S- chain and the -Si-O-Si- bond, bearing pendant ferrocenes, are alternately linked by ethylene bridges. These reactions have been initiated either thermally (in toluene solution with AIBN) or by UV light irradiation in THF in the presence of 2,2-dimethoxy-2-phenylacetophenone (DMPA) as photoinitiator, even though UV photoinitiated thiol-ene reactions were found to be the most efficient hydrothiolations. All newly silicon-containing oxathioether-based ferrocenyl compounds 2-6(n) have been thoroughly characterized using a combination of elemental analysis, multinuclear NMR spectroscopy, FT-IR, and MALDI-TOF mass spectrometry to establish their chemical structures and chain-end functionalities. The electrochemical behavior of 2-6(n) has been examined by cyclic and square wave voltammetries, in dichloromethane solution using [PF6](-) and [B(C6F5)(4)](-) as supporting electrolyte anions of different coordinating ability. The sulfur-rich cyclic and linear oligomers 4(n)-6(n) exhibit excellent chemisorption properties and spontaneously form robustly adsorbed electroactive films onto Au or Pt electrode surfaces. The cation complexation ability of diferrocenyl silaoxathiacrown ether 3 has been studied using electrochemical and H-1 NMR spectroscopic techniques. The voltammetric behavior of receptor 3 has proved to be very sensitive to the presence of Hg2+ cation. The ability of macrocycle 3 to bind Hg2+ has also been investigated through electronic structure calculations, being the interaction between the cation and one of the cyclopentadienyl rings the responsible of the different behavior of both redox-active centers.}, ISSN = {0024-9297}, DOI = {10.1021/acs.macromol.5b01683}, URL = {://WOS:000362921500022}, year = {2015}, type= {Article}, } - M. Wolf, H. V. Kiefer, J. Langeland, L. H. Andersen, H. Zettergren, H. T. Schmidt, H. Cederquist, and M. H. Stockett, “PHOTO-STABILITY OF SUPER-HYDROGENATED PAHs DETERMINED BY ACTION SPECTROSCOPY EXPERIMENTS,” Astrophysical Journal, vol. 832, iss. 1, 2016.
[Bibtex]@article{5.91, author = {Wolf, M. and Kiefer, H. V. and Langeland, J. and Andersen, L. H. and Zettergren, H. and Schmidt, H. T. and Cederquist, H. and Stockett, M. H.}, title = {PHOTO-STABILITY OF SUPER-HYDROGENATED PAHs DETERMINED BY ACTION SPECTROSCOPY EXPERIMENTS}, journal = {Astrophysical Journal}, volume = {832}, number = {1}, note = {ISI Document Delivery No.: ED1KF Times Cited: 0 Cited Reference Count: 53 Wolf, M. Kiefer, H. V. Langeland, J. Andersen, L. H. Zettergren, H. Schmidt, H. T. Cederquist, H. Stockett, M. H. Villum Foundation; Swedish Research Council [621-2012-3660, 621-2014-4501, 621-2015-04990] This work was supported by the Villum Foundation and the Swedish Research Council (Contracts No. 621-2012-3660, No. 621-2014-4501, and No. 621-2015-04990). We acknowledge the COST action CM1204 XUV/X-ray Light and Fast Ions for Ultrafast Chemistry (XLIC). We thank Michael Gatchell, Linda Giacomozzi, and Nathalie de Ruette at Stockholm University for providing valuable feedback on this manuscript and for other helpful discussions. Iop publishing ltd Bristol}, abstract = {We have investigated the photo-stability of pristine and super-hydrogenated pyrene cations (C16H10+m+, m = 0, 6, or 16) by means of gas-phase action spectroscopy. Optical absorption spectra and photoinduced dissociation mass spectra are presented. By measuring the yield of mass-selected photo-fragment ions as a function of laser pulse intensity, the number of photons (and hence the energy) needed for fragmentation of the carbon backbone was determined. Backbone fragmentation of pristine pyrene ions (C16H10+) requires absorption of three photons of energy just below 3 eV, whereas super-hydrogenated hexahydropyrene (C16H16+) must absorb two such photons and fully hydrogenated hexadecahydropyrene (C16H26+) only a single photon. These results are consistent with previously reported dissociation energies for these ions. Our experiments clearly demonstrate that the increased heat capacity from the additional hydrogen atoms does not compensate for the weakening of the carbon backbone when pyrene is hydrogenated. In photodissociation regions, super-hydrogenated Polycyclic Aromatic Hydrocarbons (PAHs) have been proposed to serve as catalysts for H-2 formation. Our results indicate that carbon backbone fragmentation may be a serious competitor to H-2 formation at least for small hydrogenated PAHs like pyrene.}, ISSN = {0004-637X}, DOI = {10.3847/0004-637x/832/1/24}, URL = {://WOS:000388603600006}, year = {2016}, type= {Article}, } - S. E. Huber, M. Gatchell, H. Zettergren, and A. Mauracher, “A precedent of van-der-Waals interactions outmatching Coulomb explosion,” Carbon, vol. 109, pp. 843-850, 2016.
[Bibtex]@article{6.198, author = {Huber, S. E. and Gatchell, M. and Zettergren, H. and Mauracher, A.}, title = {A precedent of van-der-Waals interactions outmatching Coulomb explosion}, journal = {Carbon}, volume = {109}, pages = {843-850}, note = {ISI Document Delivery No.: DZ5KD Times Cited: 0 Cited Reference Count: 41 Huber, S. E. Gatchell, M. Zettergren, H. Mauracher, A. Austrian Fund Agency, FWF (Vienna) [P26635, I987]; Austrian Ministry of Science BMWF, UniInfrastrukturprogramm of the Focal Point Scientific Computing at the University of Innsbruck; Swedish Research Council [621-2012-3660] This work was supported by the Austrian Fund Agency, FWF (Vienna), via project P26635 and I987, by the Austrian Ministry of Science BMWF as part of the UniInfrastrukturprogramm of the Focal Point Scientific Computing at the University of Innsbruck, and by the Swedish Research Council (Contract No 621-2012-3660). The authors would like to acknowledge the COST action CM1204 "XUV/X-ray light and fast ions for ultrafast chemistry (XLIC)". Pergamon-elsevier science ltd Oxford}, abstract = {Fullerenes (and clusters composed of them) yield a variety of promising structural, electronic, magnetic and chemical properties, governed by their specific electronic and geometric configuration. These systems have attracted many theoretical and experimental endeavors in order to describe, explain and predict their features. The conclusive description of some specific properties has remained a challenge though, such as a sound physicochemical description of the stability of multiply charged fullerene clusters, which we explore here. We show how simple models based on classical electrostatics allow one to understand the (fragmentation) dynamics of multiply ionized fullerene aggregates without the use of elaborate and time-consuming computational quantum chemical approaches. These models successfully explain why the fullerene pentamer is the smallest dicationic cluster experimentally observed, despite its thermodynamic instability. These predictions are of importance in various fields such as cluster physics, astrochemistry, electrochemistry and solid-state chemistry. (C) 2016 The Authors. Published by Elsevier Ltd.}, ISSN = {0008-6223}, DOI = {10.1016/j.carbon.2016.08.056}, URL = {://WOS:000385900100092}, year = {2016}, type= {Article}, } - O. Brea, O. Mo, M. Yanez, I. Alkorta, and J. Elguero, “On the existence of intramolecular one-electron Be-Be bonds,” Chemical Communications, vol. 52, iss. 62, pp. 9656-9659, 2016.
[Bibtex]@article{6.567, author = {Brea, O. and Mo, O. and Yanez, M. and Alkorta, I. and Elguero, J.}, title = {On the existence of intramolecular one-electron Be-Be bonds}, journal = {Chemical Communications}, volume = {52}, number = {62}, pages = {9656-9659}, note = {ISI Document Delivery No.: DT2RQ Times Cited: 0 Cited Reference Count: 29 Brea, Oriana Mo, Otilia Yanez, Manuel Alkorta, Ibon Elguero, Jose COST Action [CM1204]; [CTQ2015-63997-C2]; [CTQ2013-43698-P]; [FOTOCARBON-CM S2013/MIT-2841] This work was supported by the Projects CTQ2015-63997-C2 and CTQ2013-43698-P, FOTOCARBON-CM S2013/MIT-2841 by the COST Action CM1204. Royal soc chemistry Cambridge}, abstract = {Although the Be-Be bond is extremely weak in Be-2 dimers, we have shown that rather stable Be-Be one-electron sigma bonds are formed upon electron attachment to 1,8-diBeX-naphthalene derivatives. Wavefunction analyses corroborate the formation of Be-Be covalent linkages in which the extra electron is accommodated between the Be atoms as reflected in the dramatic shortening of the Be-Be distance with respect to the corresponding neutral molecule.}, ISSN = {1359-7345}, DOI = {10.1039/c6cc04350j}, URL = {://WOS:000381328500009}, year = {2016}, type= {Article}, } - H. Zhang, Y. Miyamoto, X. L. Cheng, and A. Rubio, “Optical field terahertz amplitude modulation by graphene nanoribbons,” Nanoscale, vol. 7, iss. 45, pp. 19012-19017, 2015.
[Bibtex]@article{7.394 , author = {Zhang, H. and Miyamoto, Y. and Cheng, X. L. and Rubio, A.}, title = {Optical field terahertz amplitude modulation by graphene nanoribbons}, journal = {Nanoscale}, volume = {7}, number = {45}, pages = {19012-19017}, note = {ISI Document Delivery No.: CW2VZ Times Cited: 0 Cited Reference Count: 35 Zhang, Hong Miyamoto, Yoshiyuki Cheng, Xinlu Rubio, Angel National Natural Science Foundation of China [11474207, 11374217]; MEXT, Grant-in-Aid for Scientific Research on Innovative Areas "Science of Atomic Layers (SATL)", Japan; Research organization of Information Science and Technology (RIST) at Tokyo; European Research Council Advanced Grant DYNamo [ERC-2010-AdG-267374]; Spanish Grant [FIS2013-46159-C3-1P]; Grupos Consolidados UPV/EHU del Gobierno Vasco [IT578-13]; COST Actions [CM1204, MP1306] The calculations in this study were performed using the Parallel Computing System at AIST and the High-Performance Computing System of the Cybermedia Center in Osaka University. HZ and XLC acknowledge financial support from the National Natural Science Foundation of China (Grant No. 11474207 and Grant No. 11374217). YM acknowledges the fund from MEXT, Grant-in-Aid for Scientific Research on Innovative Areas "Science of Atomic Layers (SATL)", Japan, and the support from Research organization of Information Science and Technology (RIST) at Tokyo. AR acknowledges financial support from the European Research Council Advanced Grant DYNamo (ERC-2010-AdG-267374), Spanish Grant (FIS2013-46159-C3-1P), Grupos Consolidados UPV/EHU del Gobierno Vasco (IT578-13) and COST Actions CM1204 (XLIC) and MP1306 (EUSpec). Royal soc chemistry Cambridge}, abstract = {In this study, first-principles time-dependent density functional theory calculations were used to demonstrate the possibility to modulate the amplitude of the optical electric field (E-field) near a semiconducting graphene nanoribbon. A significant enhancement of the optical E-field was observed 3.34 angstrom above the graphene nanoribbon sheet, with an amplitude modulation of approximately 100 fs, which corresponds to a frequency of 10 THz. In general, a six-fold E-field enhancement could be obtained, which means that the power of the obtained THz is about 36 times that of incident UV light. We suggest the use of semiconducting graphene nanoribbons for converting visible and UV light into a THz signal.}, ISSN = {2040-3364}, DOI = {10.1039/c5nr05889a}, URL = {://WOS:000364852500024}, year = {2015}, type= {Article}, } - G. Abareda, J. M. Bofill, I. Tavernelli, F. Huarte-Larranaga, F. Illas, and A. Rubio, “Conditional Born-Oppenheimer Dynamics: Quantum Dynamics Simulations for the Model Porphine,” Journal of Physical Chemistry Letters, vol. 6, iss. 9, pp. 1529-1535, 2015.
[Bibtex]@article{7.45, author = {Abareda, G. and Bofill, J. M. and Tavernelli, I. and Huarte-Larranaga, F. and Illas, F. and Rubio, A.}, title = {Conditional Born-Oppenheimer Dynamics: Quantum Dynamics Simulations for the Model Porphine}, journal = {Journal of Physical Chemistry Letters}, volume = {6}, number = {9}, pages = {1529-1535}, note = {ISI Document Delivery No.: CI8ID Times Cited: 0 Cited Reference Count: 43 Abareda, Guillermo Maria Bofill, Josep Tavernelli, Ivano Huarte-Larranaga, Fermin Illas, Francesc Rubio, Angel Spanish MINECO [CTQ2011-22505, CTQ2012-30751, CTQ2013-41307, FIS2013-46159-C3-1-P]; Generalitat de Catalunya [2014SGR97, 2014SGR-0139, 2014SGR25]; XRQTC; Grupos Consolidados UPV/EHU del Gobierno Vasco [IT578-13]; Beatriu de Pinos Program [2010BP-A00069]; ICREA Academia Award for Excellence in University Research; European Research Council [ERC-2010- AdG-267374]; European Community FP7 project CRONOS [280879-2]; COST Actions [CM1204, MP1306] This work has been supported by Spanish MINECO through research grants CTQ2011-22505, CTQ2012-30751, CTQ2013-41307, and FIS2013-46159-C3-1-P, by Generalitat de Catalunya grants 2014SGR97, 2014SGR-0139, 2014SGR25, and XRQTC, and by Grupos Consolidados UPV/EHU del Gobierno Vasco (IT578-13). G.A. acknowledges additional financial support from the Beatriu de Pinos Program through Project No. 2010BP-A00069, F.I. acknowledges additional financial support through the 2009 ICREA Academia Award for Excellence in University Research, and A.R. acknowledges additional financial support from the European Research Council Advanced Grant DYNamo (ERC-2010- AdG-267374), the European Community FP7 project CRONOS (Grant number 280879-2) and COST Actions CM1204 (XLIC) and MP1306 (EUSpec). Amer chemical soc Washington}, abstract = {We report a new theoretical approach to solve adiabatic quantum molecular dynamics halfway between wave function and trajectory-based methods. The evolution of a N-body nuclear wave function moving on a 3N-dimensional Born-Oppenheimer potential-energy hyper-surface is rewritten in terms of single-nuclei wave functions evolving nonunitarily on a 3-dimensional potential-energy surface that depends parametrically on the configuration of an ensemble of generally defined trajectories. The scheme is exact and, together with the use of trajectory-based statistical techniques, can be exploited to circumvent the calculation and storage of many-body quantities (e.g., wave function and potential-energy surface) whose size scales exponentially with the number of nuclear degrees of freedom. As a proof of concept, we present numerical simulations of a 2-dimensional model porphine where switching from concerted to sequential double proton transfer (and back) is induced quantum mechanically.}, ISSN = {1948-7185}, DOI = {10.1021/acs.jpclett.5b00422}, URL = {://WOS:000355014900005}, year = {2015}, type= {Article}, } - E. Backstrom, D. Hanstorp, O. M. Hole, M. Kaminska, R. F. Nascimento, M. Blom, M. Bjorkhage, A. Kallberg, P. Lofgren, P. Reinhed, S. Rosen, A. Simonsson, R. D. Thomas, S. Mannervik, H. T. Schmidt, and H. Cederquist, “Storing keV Negative Ions for an Hour: The Lifetime of the Metastable P-2(1/2)o level in S-32(-),” Physical Review Letters, vol. 114, iss. 14, 2015.
[Bibtex]@article{7.52, author = {Backstrom, E. and Hanstorp, D. and Hole, O. M. and Kaminska, M. and Nascimento, R. F. and Blom, M. and Bjorkhage, M. and Kallberg, A. and Lofgren, P. and Reinhed, P. and Rosen, S. and Simonsson, A. and Thomas, R. D. and Mannervik, S. and Schmidt, H. T. and Cederquist, H.}, title = {Storing keV Negative Ions for an Hour: The Lifetime of the Metastable P-2(1/2)o level in S-32(-)}, journal = {Physical Review Letters}, volume = {114}, number = {14}, note = {ISI Document Delivery No.: CE9VT Times Cited: 1 Cited Reference Count: 29 Backstrom, E. Hanstorp, D. Hole, O. M. Kaminska, M. Nascimento, R. F. Blom, M. Bjorkhage, M. Kallberg, A. Lofgren, P. Reinhed, P. Rosen, S. Simonsson, A. Thomas, R. D. Mannervik, S. Schmidt, H. T. Cederquist, H. Swedish Research Council [821-2013-1642, 621-2012-3662, 621-2011-4047, 621-2013-4084]; Knut and Alice Wallenberg Foundation; COST action [CM1204] This work was supported by the Swedish Research Council (Contracts No. 821-2013-1642, No. 621-2012-3662, No. 621-2011-4047, and No. 621-2013-4084) and by the Knut and Alice Wallenberg Foundation. We acknowledge support from the COST action CM1204 XUV/X-ray light and fast ions for ultrafast chemistry (XLIC). We thank Christophe Blondel for interesting discussions of the results. Amer physical soc College pk}, abstract = {We use a novel electrostatic ion storage ring to measure the radiative lifetime of the upper level in the 3p(5) P-2(1/2)o -> 3p(5) P-2(3/2)o spontaneous radiative decay in S-32(-) to be 503 +/- 54 sec. This is by orders of magnitude the longest lifetime ever measured in a negatively charged ion. Cryogenic cooling of the storage ring gives a residual-gas pressure of a few times 10(-14) mbar at 13 K and storage of 10 keV sulfur anions for more than an hour. Our experimental results differ by 1.3 sigma from the only available theoretical prediction [P. Andersson et al., Phys. Rev. A 73, 032705 (2006)].}, ISSN = {0031-9007}, DOI = {10.1103/PhysRevLett.114.143003}, URL = {://WOS:000352192200009}, year = {2015}, type= {Article}, } - J. I. Urgel, B. Cirera, Y. Wang, W. Auwarter, R. Otero, J. M. Gallego, M. Alcami, S. Klyatskaya, M. Ruben, F. Martin, R. Miranda, D. Ecija, and J. V. Barth, “Surface-Supported Robust 2D Lanthanide-Carboxylate Coordination Networks,” Small, vol. 11, iss. 47, pp. 6358-6364, 2015.
[Bibtex]@article{8.368, author = {Urgel, J. I. and Cirera, B. and Wang, Y. and Auwarter, W. and Otero, R. and Gallego, J. M. and Alcami, M. and Klyatskaya, S. and Ruben, M. and Martin, F. and Miranda, R. and Ecija, D. and Barth, J. V.}, title = {Surface-Supported Robust 2D Lanthanide-Carboxylate Coordination Networks}, journal = {Small}, volume = {11}, number = {47}, pages = {6358-6364}, note = {ISI Document Delivery No.: DA6LQ Times Cited: 0 Cited Reference Count: 63 Urgel, Jose I. Cirera, Borja Wang, Yang Auwaerter, Willi Otero, Roberto Gallego, Jose M. Alcami, Manuel Klyatskaya, Svetlana Ruben, Mario Martin, Fernando Miranda, Rodolfo Ecija, David Barth, Johannes V. European Research Council Advanced Grant MolArt [247299]; Munich Center for Advanced Photonics (MAP); Technische Universitat Munchen-Institute for Advanced Study - German Research Foundation (DFG) via the German Excellence Initiative; Comunidad Autonoma de Madrid (CAM) [S2013/MIT-3007]; European Marie Curie Program COFUND project [291803]; Spanish MINECO project [RYC-2012-11133]; Spanish MICINN projects [FIS2013-42002-R, CTQ2013-43698-P]; CAM project NANOFRONTMAG-CM [S2013/MIT-2850]; European COST Action XLIC [CM1204]; DFG via a Heisenberg professorship J. I. Urgel and B. Cirera contributed equally to this work. Work was supported by the European Research Council Advanced Grant MolArt (Grant No. 247299), the Munich Center for Advanced Photonics (MAP), the Technische Universitat Munchen-Institute for Advanced Study, funded by the German Research Foundation (DFG) via the German Excellence Initiative, and by the Comunidad Autonoma de Madrid (CAM) through project No. S2013/MIT-3007 (MAD2D). D.E. thanks funding through the European Marie Curie Program COFUND project No. 291803 (AMARAOUT II) and the Spanish MINECO project RYC-2012-11133. The authors acknowledge allocation of computer time at the Centro de Computacion Cientifica at the Universidad Autonoma de Madrid (CCC-UAM). Y.W., M.A., F.M. thank support by the Spanish MICINN projects FIS2013-42002-R and CTQ2013-43698-P, the CAM project NANOFRONTMAG-CM ref. S2013/MIT-2850, and the European COST Action CM1204 XLIC. W. A. acknowledges funding by the DFG via a Heisenberg professorship. Wiley-v c h verlag gmbh Weinheim}, abstract = {Lanthanide-based metal-organic compounds and architectures are promising systems for sensing, heterogeneous catalysis, photoluminescence, and magnetism. Herein, the fabrication of interfacial 2D lanthanide-carboxylate networks is introduced. This study combines low- and variable-temperature scanning tunneling microscopy (STM) and X-ray photoemission spectroscopy (XPS) experiments, and density functional theory (DFT) calculations addressing their design and electronic properties. The bonding of ditopic linear linkers to Gd centers on a Cu(111) surface gives rise to extended nanoporous grids, comprising mononuclear nodes featuring eightfold lateral coordination. XPS and DFT elucidate the nature of the bond, indicating ionic characteristics, which is also manifest in appreciable thermal stability. This study introduces a new generation of robust low-dimensional metallosupramolecular systems incorporating the functionalities of the f-block elements.}, ISSN = {1613-6810}, DOI = {10.1002/smll.201502761}, URL = {://WOS:000367916600014}, year = {2015}, type= {Article}, } - E. Antonsson, M. Patanen, C. Nicolas, J. J. Neville, S. Benkoula, A. Goel, and C. Miron, “Complete Bromide Surface Segregation in Mixed NaCl/NaBr Aerosols Grown from Droplets,” Physical Review X, vol. 5, iss. 1, 2015.
[Bibtex]@article{9.0, author = {Antonsson, E. and Patanen, M. and Nicolas, C. and Neville, J. J. and Benkoula, S. and Goel, A. and Miron, C.}, title = {Complete Bromide Surface Segregation in Mixed NaCl/NaBr Aerosols Grown from Droplets}, journal = {Physical Review X}, volume = {5}, number = {1}, note = {ISI Document Delivery No.: CC6UO Times Cited: 0 Cited Reference Count: 46 Antonsson, Egill Patanen, Minna Nicolas, Christophe Neville, John J. Benkoula, Safia Goel, Alok Miron, Catalin Agence Nationale de la Recherche (ANR) [ANR-07-NANO-0031] The experiments have been performed at the PLEIADES beam line at the SOLEIL Synchrotron, France (Proposal No 20131289). We thank E. Robert for technical assistance, and the SOLEIL staff for stable operation of the equipment and storage ring during the experiments. Professor E. Ruhl (FU, Berlin) is warmly acknowledged for inspiring discussions. The aerosol generation and focusing instrumentation used for this work has been funded by the Agence Nationale de la Recherche (ANR) under Grant No. ANR-07-NANO-0031 (Nano-PLEIADES). The authors acknowledge the European COST action CM1204-XUV/X-ray light and fast ions for ultrafast chemistry (XLIC). Amer physical soc College pk}, abstract = {Sea-salt aerosols are a source of atmospheric bromine responsible for ozone depletion. The availability of bromine from sea-salt aerosols to heterogeneous phase chemical reactions is determined by its local concentration at the aerosol surface. We report here complete surface segregation of bromine in mixed NaCl/NaBr aerosols grown by drying droplets, thus mimicking the atmospheric process by which solid sea-salt aerosols are generated. For d = 70 nm solid aerosols, complete surface segregation is observed for solution Br/Cl ratios below 2%. These findings set a size-dependent upper limit on the bromine surface enrichment that can be reached in solid salt aerosols grown from sea-water droplets in the atmosphere.}, ISSN = {2160-3308}, DOI = {10.1103/PhysRevX.5.011025}, URL = {://WOS:000350504700001}, year = {2015}, type= {Article}, } - H. Sun, D. J. Mowbray, A. Migani, J. Zhao, H. Petek, and A. Rubio, “Comparing Quasiparticle H2O Level Alignment on Anatase and Rutile TiO2,” Acs Catalysis, vol. 5, iss. 7, pp. 4242-4254, 2015.
[Bibtex]@article{9.3, author = {Sun, H. and Mowbray, D. J. and Migani, A. and Zhao, J. and Petek, H. and Rubio, A.}, title = {Comparing Quasiparticle H2O Level Alignment on Anatase and Rutile TiO2}, journal = {Acs Catalysis}, volume = {5}, number = {7}, pages = {4242-4254}, note = {ISI Document Delivery No.: CM4AO Times Cited: 1 Cited Reference Count: 102 Sun, Huijuan Mowbray, Duncan J. Migani, Annapaola Zhao, Jin Petek, Hrvoje Rubio, Angel China Scholarship Council (CSC); European Project DYNamo [ERC-2010-AdG-267374]; European Project CRONOS [280879-2 CRONOS CP-FP7]; European Project Cost Action [CM1204, MP1306]; Generalitat de Catalunya [2014SGR301, XRQTC]; Grupos Consolidados UPV/EHU del Gobierno Vasco [IT-578-13]; NSFC [21003113, 21121003]; MOST [2011CB921404]; Chinese Academy of Sciences; NSF [CHE-1213189]; [FIS2012-37549-C05-02]; [FIS2013-46159-C3-1-P]; [PIB2010US-00652]; [RYC-2011-09582]; [JCI-2010-08156] We acknowledge financial support from the China Scholarship Council (CSC), the European Projects DYNamo (ERC-2010-AdG-267374), CRONOS (280879-2 CRONOS CP-FP7), Cost Actions CM1204 (XLIC), and MP1306 (EuSpec); Spanish Grants (FIS2012-37549-C05-02, FIS2013-46159-C3-1-P, PIB2010US-00652, RYC-2011-09582, JCI-2010-08156); Generalitat de Catalunya (2014SGR301, XRQTC); Grupos Consolidados UPV/EHU del Gobierno Vasco (IT-578-13); NSFC (21003113 and 21121003); MOST (2011CB921404); the Chinese Academy of Sciences President's International Fellowship; NSF Grant CHE-1213189; and computational time from the Shanghai Supercomputing Center, BSC Red Espanola de Supercomputacion, and EMSL at PNNL by the DOE. Amer chemical soc Washington}, abstract = {Knowledge of the alignment of molecular frontier levels in the ground state can be used to predict the photocatalytic activity of an interface. The position of the adsorbate's highest occupied molecular orbital (HOMO) levels relative to the substrate's valence band maximum (VBM) in the interface describes the favorability of photogenerated hole transfer from the VBM to the adsorbed molecule. This is a key quantity for assessing and comparing H2O photooxidation activities on two prototypical photocatalytic TiO2 surfaces: anatase (A)-TiO2(101) and rutile (R)-TiO2(110). Using the projected density of states (DOS) from state-of-the-art quasiparticle (QP) G(0)W(0) calculations, we assess the relative photocatalytic activity of intact and dissociated H2O on coordinately unsaturated (Ti-cus) sites of idealized stoichiometric A-TiO2(101)/R-TiO2(110) and bridging O vacancies (O-br(vac)) of defective A-TiO2-x(101)/R-TiO2-x(110) surfaces (x = 1/4, 1/8) for various coverages. Such a many-body treatment is necessary to correctly describe the anisotropic screening of electron electron interactions at a photocatalytic interface and, hence, obtain accurate interfacial level alignments. The more favorable ground state HOMO level alignment for A-TiO2(101) may explain why the anatase polymorph shows higher photocatalytic activities than the rutile polymorph. Our results indicate that (1) hole trapping is more favored on A-TiO2(101) than R-TiO2(110) and (2) HO@Ti-cus is more photocatalytically active than intact H2O@Ti-cus.}, ISSN = {2155-5435}, DOI = {10.1021/acscatal.5b00529}, URL = {://WOS:000357626800040}, year = {2015}, type= {Article}, } - J. Flick, M. Ruggenthaler, H. Appel, and A. Rubio, “Kohn-Sham approach to quantum electrodynamical density-functional theory: Exact time-dependent effective potentials in real space,” Proceedings of the National Academy of Sciences of the United States of America, vol. 112, iss. 50, pp. 15285-15290, 2015.
[Bibtex]@article{9.7, author = {Flick, J. and Ruggenthaler, M. and Appel, H. and Rubio, A.}, title = {Kohn-Sham approach to quantum electrodynamical density-functional theory: Exact time-dependent effective potentials in real space}, journal = {Proceedings of the National Academy of Sciences of the United States of America}, volume = {112}, number = {50}, pages = {15285-15290}, note = {ISI Document Delivery No.: CY4UN Times Cited: 0 Cited Reference Count: 33 Flick, Johannes Ruggenthaler, Michael Appel, Heiko Rubio, Angel European Research Council [ERC-2010- AdG-267374, FIS2013-46159-C3-1-P, IT578-13, CM1204, MP1306]; Austrian Science Fund [FWF P25739-N27] We acknowledge financial support from the European Research Council Advanced Grant DYNamo ERC-2010- AdG-267374, Spanish Grant FIS2013-46159-C3-1-P, Grupos Consolidados del Gobierno Vasco (IT578-13), COST Actions CM1204 (XLIC), MP1306 (EUSpec), and the Austrian Science Fund (FWF P25739-N27). Natl acad sciences Washington}, abstract = {The density-functional approach to quantum electrodynamics extends traditional density-functional theory and opens the possibility to describe electron-photon interactions in terms of effective Kohn-Sham potentials. In this work, we numerically construct the exact electron-photon Kohn-Sham potentials for a prototype system that consists of a trapped electron coupled to a quantized electromagnetic mode in an optical high-Q cavity. Although the effective current that acts on the photons is known explicitly, the exact effective potential that describes the forces exerted by the photons on the electrons is obtained from a fixed-point inversion scheme. This procedure allows us to uncover important beyond-mean-field features of the effective potential that mark the breakdown of classical light-matter interactions. We observe peak and step structures in the effective potentials, which can be attributed solely to the quantum nature of light; i.e., they are real-space signatures of the photons. Our findings show how the ubiquitous dipole interaction with a classical electromagnetic field has to be modified in real space to take the quantum nature of the electromagnetic field fully into account.}, ISSN = {0027-8424}, DOI = {10.1073/pnas.1518224112}, URL = {://WOS:000366404200038}, year = {2015}, type= {Article}, }
PUBLICATION ACKNOWLEDGING COST XLIC ACTION CM1204 (Sorted by date)
2017
- W. Hanks, J. T. Costello, and L. A. A. Nikolopoulos, “Two- and Three-Photon Partial Photoionization Cross Sections of Li+, Ne8+ and Ar16+ under XUV Radiation,” Applied Sciences-Basel, vol. 7, iss. 3, 2017.
[Bibtex]@article{1.726, author = {Hanks, W. and Costello, J. T. and Nikolopoulos, L. A. A.}, title = {Two- and Three-Photon Partial Photoionization Cross Sections of Li+, Ne8+ and Ar16+ under XUV Radiation}, journal = {Applied Sciences-Basel}, volume = {7}, number = {3}, note = {ISI Document Delivery No.: ER3SO Times Cited: 0 Cited Reference Count: 31 Hanks, William Costello, John T. Nikolopoulos, Lampros A. A. Science Foundation Ireland [12/IA/1742]; EU Education, Audio-visual and Culture Executive Agency (EACEA) Erasmus Mundus Joint Doctorate Programme EXTATIC [2013-0033] This work was supported by the Science Foundation Ireland under Grant No. 12/IA/1742 and enabled by the EU Education, Audio-visual and Culture Executive Agency (EACEA) Erasmus Mundus Joint Doctorate Programme EXTATIC, Project No. 2013-0033. This work is also associated with the FP7 EU COST Actions MP1203 and CM1204. Mdpi ag Basel}, abstract = {In this work, we present the photon energy dependence of the two- and three-photon cross sections of the two-electron Li+, Ne8+ and Ar16+ ions, following photoionization from their ground state. The expressions for the cross sections are based on the lowest-order (non-vanishing) perturbation theory for the electric field, while the calculations are made with the use of an ab initio configuration interaction method. The ionization cross section is dominated by pronounced single photon resonances in addition to peaks associated with doubly excited resonances. In the case of two-photon ionization, and in the non-resonant part of the cross section, we find that the D-1 ionization channel overwhelms the S-1 one. We also observe that, as one moves from the lowest atomic number ion, namely Li+, to the highest atomic number ion, namely Ar16+, the cross sections generally decrease.}, ISSN = {2076-3417}, DOI = {10.3390/app7030294}, URL = {://WOS:000398718700085}, year = {2017}, type= {Article}, } - Y. Wang, S. Diaz-Tendero, M. Alcami, and F. Martin, “Relative Stability of Empty Exohedral Fullerenes: pi Delocalization versus Strain and Steric Hindrance,” Journal of the American Chemical Society, vol. 139, iss. 4, pp. 1609-1617, 2017.
[Bibtex]@article{13.04, author = {Wang, Y. and Diaz-Tendero, S. and Alcami, M. and Martin, F.}, title = {Relative Stability of Empty Exohedral Fullerenes: pi Delocalization versus Strain and Steric Hindrance}, journal = {Journal of the American Chemical Society}, volume = {139}, number = {4}, pages = {1609-1617}, note = {ISI Document Delivery No.: EJ6UT Times Cited: 0 Cited Reference Count: 130 Wang, Yang Diaz-Tendero, Sergio Alcami, Manuel Martin, Fernando MINECO projects [FIS2013-42002-R, CTQ2013-43698-P]; CAM project NANOFRONTMAG-CM [S2013/MIT-2850]; European COST Action [CM1204 XLIC]; Spanish Ministry of Economy and Competitiveness - MINECO - through the Maria de Maeztu Programme for Units of Excellence in RD [MDM-2014-0377]; "Ramon y Cajal" program of the Spanish MINECO [RYC-2010-07019] The authors acknowledge allocation of computer time at the Centro de Computacion Cientifica of the Universidad Autonoma de Madrid (CCC-UAM) and the Red Espanola de Supercomputacion. Work was supported by the MINECO projects FIS2013-42002-R and CTQ2013-43698-P, the CAM project NANOFRONTMAG-CM ref S2013/MIT-2850, and the European COST Action CM1204 XLIC. Finacial support from the Spanish Ministry of Economy and Competitiveness - MINECO - through the Maria de Maeztu Programme for Units of Excellence in R&D (MDM-2014-0377) is acknowledged. S.D.-T. gratefully acknowledges the "Ramon y Cajal" program of the Spanish MINECO (RYC-2010-07019). Amer chemical soc Washington}, abstract = {Predicting and understanding the relative stability of exohedral fullerenes is an important aspect of fullerene chemistry, since the experimentally formed structures do not generally follow the rules that govern addition reactions or the making of pristine fullerenes. First-principles theoretical calculations are of limited applicability due to the large number of possible isomeric forms, for example, more than 50 billion for C60X8. Here we propose a simple model, exclusively based on topological arguments, that allows one to predict the relative stability of exohedral fullerenes without the need for electronic structure calculations or geometry optimizations. The model incorporates the effects of delocalization, cage strain, and steric hindrance. We show that the subtle interplay between these three factors is responsible for (i) the formation of non-IPR (isolated pentagon rule) exohedral fullerenes in contrast with their pristine fullerene counterparts, (ii) the appearance of more pentagon-pentagon adjacencies than predicted by the PAPR (pentagon-adjacency penalty rule), (iii) the changes in regioisomer stability due to the chemical nature of the addends, and (iv) the variations in fullerene cage stability with the progressive addition of chemical species.}, ISSN = {0002-7863}, DOI = {10.1021/jacs.6b11669}, URL = {://WOS:000393355600044}, year = {2017}, type= {Article}, } - A. Martin-Somer, R. Spezia, and M. Yanez, “Gas-phase reactivity of Ca(formamide) (2+) complex: an example of different dynamical behaviours,” Philosophical Transactions of the Royal Society a-Mathematical Physical and Engineering Sciences, vol. 375, iss. 2092, 2017.
[Bibtex]@article{2.441, author = {Martin-Somer, A. and Spezia, R. and Yanez, M.}, title = {Gas-phase reactivity of Ca(formamide) (2+) complex: an example of different dynamical behaviours}, journal = {Philosophical Transactions of the Royal Society a-Mathematical Physical and Engineering Sciences}, volume = {375}, number = {2092}, note = {ISI Document Delivery No.: EQ2EK Times Cited: 1 Cited Reference Count: 59 Martin-Somer, Ana Spezia, Riccardo Yanez, Manuel COST Action [CM1204]; ANR DynBioReact [ANR-14-CE06-0029-01]; [TQ2015-63997-C2]; [CTQ2013-43698-P]; [FOTOCARBON-CM S2013/MIT-2841] This work was supported by the projects TQ2015-63997-C2, CTQ2013-43698-P, FOTOCARBON-CM S2013/MIT-2841, and by the COST Action CM1204. Also partial support was provided by ANR DynBioReact (grant no. ANR-14-CE06-0029-01). Royal soc London}, abstract = {In the present contribution, we have summarized our recent work on the comprehension of [Ca(formamide)](2+) complex gas-phase unimolecular dissociation. By using different theoretical approaches, we were able to revise the original (and typical for such kind of problems) understanding given in terms of stationary points on the potential energy surface, which did not provide a satisfactory explanation of the experimentally observed reactivity. In particular, we point out how non-statistical and non-intrinsic reaction coordinate mechanisms are of fundamental importance. This article is part of the themed issue 'Theoretical and computational studies of non-equilibrium and non-statistical dynamics in the gas phase, in the condensed phase and at interfaces'.}, ISSN = {1364-503X}, DOI = {10.1098/rsta.2016.0196}, URL = {://WOS:000397880900003}, year = {2017}, type= {Article}, } - M. Nisoli, P. Decleva, F. Calegari, A. Palacios, and F. Martin, “Attosecond electron dynamics in molecules,” Chemical Reviews, 2017.
[Bibtex]@article{47.9, author = {Nisoli, M. and Decleva, P. and Calegari, F. and Palacios, A. and Martin, F.}, title = {Attosecond electron dynamics in molecules}, journal = {Chemical Reviews}, abstract = {I}, DOI = {10.1021/acs.chemrev.6b00453}, year = {2017}, type= {Article}, }
2016
- H. Bachau, M. Dondera, and V. Florescu, “Stimulated Compton scattering of soft X-ray radiation by hydrogen,” Journal of Modern Optics, vol. 63, iss. 4, pp. 402-410, 2016.
[Bibtex]@article{1.01, author = {Bachau, H. and Dondera, M. and Florescu, V.}, title = {Stimulated Compton scattering of soft X-ray radiation by hydrogen}, journal = {Journal of Modern Optics}, volume = {63}, number = {4}, pages = {402-410}, note = {ISI Document Delivery No.: DC2YB Times Cited: 0 Cited Reference Count: 22 Bachau, H. Dondera, M. Florescu, V. European Science Foundation Research Networking Program SILMI; COST Action [CM1204]; ANCS through CNCS-UEFISCDI [1 RNP/2012] The authors thank the University of Bordeaux for providing access to the Mesocentre de Calcul Intensif Aquitain (MCIA). They also acknowledge the support of the European Science Foundation Research Networking Program SILMI, the COST Action CM1204 (Xlic) and the Contract No. 1 RNP/2012 from ANCS through CNCS-UEFISCDI. Taylor & francis ltd Abingdon Si}, abstract = {We extend our previous studies of stimulated Compton scattering (SCS) of X-ray [H. Bachau, M. Dondera andV. Florescu, Phys. Rev. Lett. 2014, 112, 073001 and M. Dondera and V. Florescu, H. Bachau Phys. Rev. A 2014, 90, 033423] to the case of soft X-ray domain. We consider the ionization of the hydrogen atom interacting with a coherent superposition of two pulses in the frequency range of few hundreds of eV's. We use the two theoretical approaches developed in previous works, i. e. the resolution of the time dependent Schrodinger equation and an approach based on perturbation theory. After a detailed analysis of the electron spectrum for (h) over bar omega(1) = 15 a. u., (h) over bar omega(2) = 14 a. u., we mainly focus on SCS. We present photoelectron energy distributions, ionization rates and angular distributions at various relative directions of propagation of the pulses. SCS angular distributions are also shown for (h) over bar omega(1) = 10 a. u., (h) over bar omega(2) = 9 a. u. Finally, we present new analytic formula, based on perturbation theory, describing SCS at threshold ((h) over bar omega(1) -(h) over bar omega(2) = 0.5 a. u.), i. e. for zero final electron energy.}, ISSN = {0950-0340}, DOI = {10.1080/09500340.2015.1064549}, URL = {://WOS:000369083600011}, year = {2016}, type= {Article}, } - K. Saha, R. Benmaimon, A. Prabhakaran, M. L. Rappaport, O. Heber, D. Schwalm, and D. Zajfman, “Position information by signal analysis in real time from resistive anode microchannel plate detector,” Journal of Instrumentation, vol. 11, 2016.
[Bibtex]@article{1.31, author = {Saha, K. and Benmaimon, R. and Prabhakaran, A. and Rappaport, M. L. and Heber, O. and Schwalm, D. and Zajfman, D.}, title = {Position information by signal analysis in real time from resistive anode microchannel plate detector}, journal = {Journal of Instrumentation}, volume = {11}, note = {ISI Document Delivery No.: EC0BV Times Cited: 0 Cited Reference Count: 23 Saha, K. Benmaimon, R. Prabhakaran, A. Rappaport, M. L. Heber, O. Schwalm, D. Zajfman, D. Nella Benoziyo Fund; COST XLIC Action [CM 1204]; Joseph Meyerhoff program This work was supported by Nella Benoziyo Fund and by COST CM 1204 XLIC Action. D.S. acknowledges support by Joseph Meyerhoff program. Iop publishing ltd Bristol}, abstract = {Resistive anode multichannel plate detectors are extensively used for imaging photons, electrons and ions. We present a method to acquire position information from such detector systems by considering simple parameters of the signals produced from the resistive anode encoder. Our technique is easy to implement and computes position in real time during experiments. Position information can be obtained using our method without the need for dedicated position analyser units.}, ISSN = {1748-0221}, DOI = {10.1088/1748-0221/11/07/t07006}, URL = {://WOS:000387763500006}, year = {2016}, type= {Article}, } - P. Vindel-Zandbergen, C. Meier, and I. R. Sola, “Local control approach to ultrafast electron transfer,” Chemical Physics, vol. 478, pp. 97-102, 2016.
[Bibtex]@article{1.758, author = {Vindel-Zandbergen, P. and Meier, C. and Sola, I. R.}, title = {Local control approach to ultrafast electron transfer}, journal = {Chemical Physics}, volume = {478}, pages = {97-102}, note = {ISI Document Delivery No.: EC3XO Times Cited: 0 Cited Reference Count: 45 Vindel-Zandbergen, Patricia Meier, Christoph Sola, Ignacio R. MICINN [CTQ2012-36184, CTQ2015-65033]; COST-action (XLIC) [CM1204] Financial support from the MICINN (Project CTQ2012-36184 and CTQ2015-65033) and the COST-action (Grant No. CM1204, XLIC), as well as the computational facilities by CALMIP, Toulouse, are gratefully acknowledged. Elsevier science bv Amsterdam Si}, abstract = {We study ultrafast electron transfer between separated nuclei using local control theory. By imposing electron ionization and electron transport through the continuum, different local control formulations are used to increase the yield of retrapping the electron at the desired nuclei. The control mechanism is based on impulsive de-excitation. Both symmetric and asymmetric nuclear arrangements are analyzed, as well as the role of the nuclear motion. (C) 2016 Elsevier B.V. All rights reserved.}, ISSN = {0301-0104}, DOI = {10.1016/j.chemphys.2016.04.015}, URL = {://WOS:000388060600016}, year = {2016}, type= {Article}, } - A. Lamsabhi, M. M. Vallejos, B. Herrera, O. Mo, and M. Yanez, “Effect of beryllium bonds on the keto-enol tautomerism of formamide derivatives: a subtle basicity-acidity balance,” Theoretical Chemistry Accounts, vol. 135, iss. 6, 2016.
[Bibtex]@article{1.806, author = {Lamsabhi, A. and Vallejos, M. M. and Herrera, B. and Mo, O. and Yanez, M.}, title = {Effect of beryllium bonds on the keto-enol tautomerism of formamide derivatives: a subtle basicity-acidity balance}, journal = {Theoretical Chemistry Accounts}, volume = {135}, number = {6}, note = {ISI Document Delivery No.: DM3MS Times Cited: 0 Cited Reference Count: 22 Lamsabhi, Al Mokhtar Vallejos, Margarita M. Herrera, Barbara Mo, Otilia Yanez, Manuel Ministerio de Economia y Competitividad of Spain [CTQ2015-63997-C2-1-P, CTQ2013-43698-P]; X-LIC COST Action [CM1204]; Comunidad Autonoma de Madrid [FOTOCARBON-CM S2013/MIT-2841]; FONDECYT [1120093]; ICM [1120082] This work has been partially supported by the Ministerio de Economia y Competitividad of Spain (Projects No. CTQ2015-63997-C2-1-P and CTQ2013-43698-P), by the X-LIC COST Action CM1204, and by the Project FOTOCARBON-CM S2013/MIT-2841 of the Comunidad Autonoma de Madrid. A generous allocation of computing time at the CCC of the UAM is also acknowledged. BH wants to thank FONDECYT through Project #1120093 and ICM #1120082 for Milleniun Nucleous of Chemical Processes and Catalysis (CPC) Grant. M.M.V. thanks CONICET, UNNE and SECYT-UNNE. Springer New york}, abstract = {The effects of the association of BeH2 to formamide derivatives have been investigated through the use of G4 high-level ab initio calculations. The association takes place preferentially at the carbonyl group of the amide in the keto tautomer and to the imino group in the enol form. In both cases, the complexes formed are stabilized through the formation of beryllium and dihydrogen bonds. The relative stability of these complexes is the result of a subtle balance between the changes induced by the formation of the beryllium bond on the intrinsic basicity and acidity of the amide. One of the main consequences of this balance is the significant stabilization of the enol tautomer due to the concomitant increase in the basicity of the imino group with respect to the carbonyl group and the significant acidity enhancement of the OH group, which leads to the formation of very strong BeH center dot center dot center dot HO dihydrogen bonds in the enol complexes. For the Cl-, Br- and NO2-formamide derivatives, this dihydrogen bond is so strong that a spontaneous formation of hydrogen molecule takes place. The formation of the beryllium bond not only stabilizes the enol forms, but also leads to a significant decrease in the activation barriers involved in the enolization process.}, ISSN = {1432-881X}, DOI = {10.1007/s00214-016-1902-0}, URL = {://WOS:000376251100001}, year = {2016}, type= {Article}, } - H. Bachau and M. Dondera, “Stimulated Raman scattering in hydrogen by ultrashort laser pulse in the keV regime,” Epl, vol. 114, iss. 2, 2016.
[Bibtex]@article{1.96, author = {Bachau, H. and Dondera, M.}, title = {Stimulated Raman scattering in hydrogen by ultrashort laser pulse in the keV regime}, journal = {Epl}, volume = {114}, number = {2}, note = {ISI Document Delivery No.: DO0YJ Times Cited: 0 Cited Reference Count: 27 Bachau, H. Dondera, M. COST Action (Xlic) [CM1204]; GENCI-IDRIS [2016-i2016057537] It is a pleasure to thank our colleague VIORICA FLORESCU for many fruitful discussions and critical reading of this manuscript. This work has been supported by the COST Action CM1204 (Xlic). The authors thank the University of Bordeaux for providing access to the Mesocentre de Calcul Intensif Aquitain (MCIA). This work was performed using HPC resources from GENCI-IDRIS (grant 2016-i2016057537). Epl association, european physical society Mulhouse}, abstract = {This letter addresses the problem of stimulated Raman excitation of a hydrogen atom submitted to an ultrashort and intense laser pulse in the keV regime. The pulse central frequency omega of 55 a.u. (about 1.5 keV) is in the weakly relativistic regime, omega <= c/a(0) (c is the speed of light in vacuum and a(0) the Bohr radius) and the pulse duration is tau approximate to 18.85 a.u. (about 456 attoseconds). We solve the corresponding time-dependent Schrodinger equation (TDSE) using a spectral approach, retardation (or nondipole) effects are included up to O(1/c), breaking the conservation of the magnetic quantum number m and forcing the resolution of the TDSE in a three-dimensional space. Due to the laser bandwidth, which is of the order of the ionization potential of hydrogen, stimulated Raman scattering populates nlm excited states (n and l are the principal and azimuthal quantum numbers, respectively). The populations of these excited states are calculated and analyzed in terms of l and m quantum numbers, this showing the contributions of the retardation effects and their relative importance. Copyright (C) EPLA, 2016}, ISSN = {0295-5075}, DOI = {10.1209/0295-5075/114/23001}, URL = {://WOS:000377504800006}, year = {2016}, type= {Article}, } - O. Brea, I. Alkorta, O. Mo, M. Yanez, J. Elguero, and I. Corral, “Exergonic and Spontaneous Production of Radicals through Beryllium Bonds,” Angewandte Chemie-International Edition, vol. 55, iss. 30, pp. 8736-8739, 2016.
[Bibtex]@article{11.709, author = {Brea, O. and Alkorta, I. and Mo, O. and Yanez, M. and Elguero, J. and Corral, I.}, title = {Exergonic and Spontaneous Production of Radicals through Beryllium Bonds}, journal = {Angewandte Chemie-International Edition}, volume = {55}, number = {30}, pages = {8736-8739}, note = {ISI Document Delivery No.: DV9IG Times Cited: 0 Cited Reference Count: 22 Brea, Oriana Alkorta, Ibon Mo, Otilia Yanez, Manuel Elguero, Jose Corral, Ines MINECO; Comunidad de Madrid; EU [CTQ2012-35513-C02-01, CTQ2013-43698-P, FOTOCARBON-CM S2013/MIT-2841, COST Action CM1204] Work supported by the MINECO, Comunidad de Madrid, and the EU Framework Programme Horizon 2020: Projects CTQ2012-35513-C02-01, CTQ2013-43698-P, FOTOCARBON-CM S2013/MIT-2841, and COST Action CM1204. Wiley-v c h verlag gmbh Weinheim}, abstract = {High-level ab initio calculations show that the formation of radicals, by the homolytic bond fission of Y-R (Y=F, OH, NH2; R=CH3, NH2, OH, F, SiH3, PH2, SH, Cl, NO) bonds is dramatically favored by the association of the molecule with BeX2 (X=H and Cl) derivatives. This finding is a consequence of two concomitant effects, the significant activation of the Y-R bond after the formation of the beryllium bond, and the huge stabilization of the F-center dot (OH center dot, NH2 center dot) radical upon BeX2 attachment. In those cases where R is an electronegative group, the formation of the radicals is not only exergonic, but spontaneous.}, ISSN = {1433-7851}, DOI = {10.1002/anie.201603690}, URL = {://WOS:000383253500047}, year = {2016}, type= {Article}, } - Y. Wang, S. Diaz-Tendero, F. Martin, and M. Alcami, “Key Structural Motifs To Predict the Cage Topology in Endohedral Metallofullerenes,” Journal of the American Chemical Society, vol. 138, iss. 5, pp. 1551-1560, 2016.
[Bibtex]@article{12.11, author = {Wang, Y. and Diaz-Tendero, S. and Martin, F. and Alcami, M.}, title = {Key Structural Motifs To Predict the Cage Topology in Endohedral Metallofullerenes}, journal = {Journal of the American Chemical Society}, volume = {138}, number = {5}, pages = {1551-1560}, note = {ISI Document Delivery No.: DD8ZM Times Cited: 0 Cited Reference Count: 77 Wang, Yang Diaz-Tendero, Sergio Martin, Fernando Alcami, Manuel MINECO projects [FIS2013-42002-R, CTQ2013-43698-P, FIS2013-40667-P]; CAM project NANOFRONTMAG-CM [S2013/MIT-2850]; European COST Action XLIC [CM1204] We acknowledge allocation of computer time at the Centro de Computacion Cientifica at the Universidad Autonoma de Madrid (CCC-UAM). Work supported by the MINECO projects FIS2013-42002-R, CTQ2013-43698-P and FIS2013-40667-P, the CAM project NANOFRONTMAG-CM (ref S2013/MIT-2850), and the European COST Action CM1204 XLIC. S. D. -T. acknowledges the "Ramon y Cajal" program. Amer chemical soc Washington}, abstract = {We show that the relative isomer stability of fullerene anions is essentially governed by a few simple structural motifs, requiring only the connectivity information between atoms. Relative energies of a large number of isomers of fullerene anions, C-2n(q) (2n = 68-104; q = -2, -4, -6), can be satisfactorily reproduced by merely counting the numbers of seven kinds of hexagon-based motifs. The dependence of stability on these motifs varies with the charge state, which reflects the fact that the isomeric form of the carbon cage in endohedral metallofullerenes (EMFs) often differs from that in neutral empty fullerenes. The chemical origin of the stabilization differences between motifs is discussed on the basis of electronic and strain effects as well as aromaticity. On the basis of this simple model, the extraordinary abundance of the icosahedral C-80 cage in EMFs can be easily understood. We also provide an explanation for why the well-known isolated pentagon rule is often violated in smaller EMFs. Finally, simple topological indices are proposed for quantitatively predicting the relative stability of fullerene anions, allowing a rapid determination of suitable hosting cages in EMFs by just counting three simple structural motifs.}, ISSN = {0002-7863}, DOI = {10.1021/jacs.5b10591}, URL = {://WOS:000370215400016}, year = {2016}, type= {Article}, } - S. Paavilainen, M. Ropo, J. Nieminen, J. Akola, and E. Rasanen, “Coexisting Honeycomb and Kagome Characteristics in the Electronic Band Structure of Molecular Graphene,” Nano Letters, vol. 16, iss. 6, pp. 3519-3523, 2016.
[Bibtex]@article{13.779, author = {Paavilainen, S. and Ropo, M. and Nieminen, J. and Akola, J. and Rasanen, E.}, title = {Coexisting Honeycomb and Kagome Characteristics in the Electronic Band Structure of Molecular Graphene}, journal = {Nano Letters}, volume = {16}, number = {6}, pages = {3519-3523}, note = {ISI Document Delivery No.: DO2WW Times Cited: 1 Cited Reference Count: 27 Paavilainen, Sami Ropo, Matti Nieminen, Jouko Akola, Jaakko Rasanen, Esa Academy of Finland through its Centre of Excellence Program [284621]; Academy of Finland [126205]; COST Action [CM1204]; Nordic Innovation through its Top-Level Research Initiative [P-13053] This work has been supported by the Academy of Finland through its Centre of Excellence Program (project no. 284621) and through project no. 126205, COST Action CM1204 (XLIC), and the Nordic Innovation through its Top-Level Research Initiative (project no. P-13053). The computer resources of the Finnish IT Center for Science (CSC) and Finnish Grid Infrastructure (FGI) are acknowledged. Amer chemical soc Washington}, abstract = {We uncover the electronic structure of molecular graphene produced by adsorbed CO molecules on a copper (111) surface by means of first-principles calculations. Our results show that the band structure is fundamentally different from that of conventional graphene, and the unique features of the electronic states arise from coexisting honeycomb and Kagome symmetries. Furthermore, the Dirac cone does not appear at the K-point but at the G-point in the reciprocal space and is accompanied by a third, almost flat band. Calculations of the surface structure with Kekule distortion show a gap opening at the Dirac point in agreement with experiments. Simple tight-binding models are used to support the first-principles results and to explain the physical characteristics behind the electronic band structures.}, ISSN = {1530-6984}, DOI = {10.1021/acs.nanolett.6b00397}, URL = {://WOS:000377642700016}, year = {2016}, type= {Article}, } - L. Latrous, J. Y. Salpin, V. Haldys, E. Leon, C. Correia, and A. Lamsabhi, “Gas-phase interactions of organotin compounds with cysteine,” Journal of Mass Spectrometry, vol. 51, iss. 11, pp. 1006-1015, 2016.
[Bibtex]@article{2.541, author = {Latrous, L. and Salpin, J. Y. and Haldys, V. and Leon, E. and Correia, C. and Lamsabhi, A.}, title = {Gas-phase interactions of organotin compounds with cysteine}, journal = {Journal of Mass Spectrometry}, volume = {51}, number = {11}, pages = {1006-1015}, note = {ISI Document Delivery No.: DZ4XP Times Cited: 0 Cited Reference Count: 61 Latrous, Latifa Salpin, Jean-Yves Haldys, Violette Leon, Emmanuelle Correia, Catarina Lamsabhi, Al Mokhtar Ministerio de Economia y Competitividad [CTQ2012-35513-C02-01]; STSM COST Action [CM1204]; Comunidad Autonoma de Madrid [FOTOCARBON-CM S2013/MIT-2841] Authors would like to thank the LFB (Laboratoire francais du Fractionnement et des Biotechnologies, Courtaboeuf, France) for the gift of the QSTAR PULSAR XL instrument. This work has been also supported by the Ministerio de Economia y Competitividad (project: no. CTQ2012-35513-C02-01), by the STSM COST Action CM1204 and by the project FOTOCARBON-CM S2013/MIT-2841 of the Comunidad Autonoma de Madrid. Computational time at Centro de Computacion Cientifica (CCC) of Universidad Autonoma de Madrid is also acknowledged. Wiley-blackwell Hoboken}, abstract = {The gas-phase interactions of cysteine with di-organotin and tri-organotin compounds have been studied by mass spectrometry experiments and quantum calculations. Positive-ion electrospray spectra show that the interaction of di- and tri-organotins with cysteine results in the formation of [(R)(2)Sn(Cys-H)](+) and [(R)(3)Sn(Cys)](+) ions, respectively. MS/MS spectra of [(R)(2)Sn(Cys-H)](+) complexes are characterized by numerous fragmentation processes, notably associated with elimination of NH3 and (C, H-2, O-2). Several dissociation routes are characteristic of each given organic species. Upon collision, both the [(R)(3)Sn(Gly)](+) and [(R)(3)Sn(Cys)](+) complexes are associated with elimination of the intact amino acid, leading to the formation of [(R)(3)Sn](+) cation. But for the latter complex, two additional fragmentation processes are observed, associated with the elimination of NH3 and C3H4O2S. Calculations indicate that the interaction between organotins and cysteine is predominantly electrostatic but also exhibits a considerable covalent character, which is slightly more pronounced in tri-organotin complexes. A preferred bidentate interaction of the type -eta(2)-S-NH2, with sulfur and the amino group, is observed. As for the [(R)(3)Sn(Cys)](+) complexes, their stability is due to the combination of the hydrogen bond taking place between the amino group and the sulfur lone pair and the interaction between the carboxylic oxygen atom and the metal. Copyright (C) 2016 John Wiley & Sons, Ltd.}, ISSN = {1076-5174}, DOI = {10.1002/jms.3812}, URL = {://WOS:000385865300003}, year = {2016}, type= {Article}, } - E. M. Kamel, A. M. Mahmoud, S. A. Ahmed, and A. Lamsabhi, “A phytochemical and computational study on flavonoids isolated from Trifolium resupinatum L. and their novel hepatoprotective activity,” Food & Function, vol. 7, iss. 4, pp. 2094-2106, 2016.
[Bibtex]@article{2.686, author = {Kamel, E. M. and Mahmoud, A. M. and Ahmed, S. A. and Lamsabhi, A.}, title = {A phytochemical and computational study on flavonoids isolated from Trifolium resupinatum L. and their novel hepatoprotective activity}, journal = {Food & Function}, volume = {7}, number = {4}, pages = {2094-2106}, note = {ISI Document Delivery No.: DK3BM Times Cited: 0 Cited Reference Count: 70 Kamel, Emadeldin M. Mahmoud, Ayman M. Ahmed, Sayed A. Lamsabhi, Al Mokhtar Science & Technology Development Fund (STDF, Egypt) [STDF-STF-6112]; Ministerio de Economia y Competitividad [CTQ2012-35513-C02-01]; STSM COST Action [CM1204]; Comunidad Autonoma de Madrid [FOTOCARBON-CM S2013/MIT-2841] The authors gratefully acknowledge the Science & Technology Development Fund (STDF, Egypt) for supporting this research project (grant number STDF-STF-6112). This work has been also supported by the Ministerio de Economia y Competitividad (Project: No. CTQ2012-35513-C02-01), by the STSM COST Action CM1204, and by the Project: FOTOCARBON-CM S2013/MIT-2841 of the Comunidad Autonoma de Madrid. Computational time at Centro de Computacion Cientifica (CCC) of Universidad Autonoma de Madrid is also acknowledged. Royal soc chemistry Cambridge}, abstract = {Plants from the genus Trifolium have been utilized in the treatment of chronic diseases by many cultures. The aim of this study was to investigate the antioxidant activity of flavonoids isolated from Trifolium resupinatum L. using an in vitro radical scavenging assay and a computational study of the structure-antioxidant activity relationship (SAR). A phytochemical fractionation of the ethanolic extract of T. resupinatum resulted in the isolation of one new flavonoid along with six known flavonoids. The structure of the isolated compounds was elucidated by data obtained from UV, IR, MS, 1D NMR and 2D NMR spectra. The order of antioxidant efficacies of the isolated flavonoids, obtained by DPPH assay, was correlated to that predicted by the computational analysis. To verify the antioxidant potential, the effect of T. resupinatum on oxidative stress, and the expression of the antioxidant enzymes and the redox sensitive nuclear factor erythroid 2-related factor 2 (Nrf2), in a cyclophosphamide-induced hepatotoxicity rat model was investigated. T. resupinatum protected against cyclophosphamide-induced liver injury through attenuation of oxidative stress and inflammation, and up-regulation of Nrf2. Therefore, the present study provides the first clarification of the detailed antioxidant SARs of T. resupinatum flavonoids and points to the involvement of Nrf2 in their hepatoprotective activity.}, ISSN = {2042-6496}, DOI = {10.1039/c6fo00194g}, URL = {://WOS:000374790000042}, year = {2016}, type= {Article}, } - M. L. Rankovic, A. Giuliani, and A. R. Milosavljevic, “Electron impact action spectroscopy of mass/charge selected macromolecular ions: Inner-shell excitation of ubiquitin protein,” Applied Physics Letters, vol. 108, iss. 6, 2016.
[Bibtex]@article{3.142, author = {Rankovic, M. L. and Giuliani, A. and Milosavljevic, A. R.}, title = {Electron impact action spectroscopy of mass/charge selected macromolecular ions: Inner-shell excitation of ubiquitin protein}, journal = {Applied Physics Letters}, volume = {108}, number = {6}, note = {ISI Document Delivery No.: DH8PJ Times Cited: 0 Cited Reference Count: 29 Rankovic, Milos Lj Giuliani, Alexandre Milosavljevic, Aleksandar R. ANR, France [ANR-08-BLAN-0065]; MESTD of Republic of Serbia [171020]; U.S. Department of Energy Office of Science, Office of Basic Energy Sciences [DE-FC02-04ER15533, NDRL 5095]; COST Actions [CM1204, CM1301] This work was supported by the ANR, France, under Project No. ANR-08-BLAN-0065. M.Lj.R. and A.R.M. acknowledge support by the MESTD of Republic of Serbia under Project No. #171020. The Notre Dame Radiation Laboratory is supported by the U.S. Department of Energy Office of Science, Office of Basic Energy Sciences under Award No. DE-FC02-04ER15533 (this is document number NDRL 5095). A.R.M. and M.Lj.R. acknowledge support from the COST Actions CM1204 (XLIC) and CM1301 (CELINA). We thank Dr. Christophe Nicolas for his help to assemble the experiment and the general staff of the DISCO, DESIRS, and PLEIADES beamlines of the SOLEIL synchrotron radiation facility for the technical support. Amer inst physics Melville}, abstract = {We have performed inner-shell electron impact action spectroscopy of mass and charge selected macromolecular ions. For this purpose, we have coupled a focusing electron gun with a linear quadrupole ion trap mass spectrometer. This experiment represents a proof of principle that an energy-tunable electron beam can be used in combination with radio frequency traps as an activation method in tandem mass spectrometry (MS2) and allows performing action spectroscopy. Electron impact MS2 spectra of multiply protonated ubiquitin protein ion have been recorded at incident electron energies around the carbon 1 s excitation. Both MS2 and single ionization energy dependence spectra are compared with literature data obtained using the soft X-ray activation conditions. (C) 2016 AIP Publishing LLC.}, ISSN = {0003-6951}, DOI = {10.1063/1.4941798}, URL = {://WOS:000373056300057}, year = {2016}, type= {Article}, } - D. J. Arismendi-Arrieta, M. Riera, P. Bajaj, R. Prosmiti, and F. Paesani, “i-TTM Model for Ab Initio-Based Ion-Water Interaction Potentials. 1. Halide-Water Potential Energy Functions,” Journal of Physical Chemistry B, vol. 120, iss. 8, pp. 1822-1832, 2016.
[Bibtex]@article{3.3, author = {Arismendi-Arrieta, D. J. and Riera, M. and Bajaj, P. and Prosmiti, R. and Paesani, F.}, title = {i-TTM Model for Ab Initio-Based Ion-Water Interaction Potentials. 1. Halide-Water Potential Energy Functions}, journal = {Journal of Physical Chemistry B}, volume = {120}, number = {8}, pages = {1822-1832}, note = {ISI Document Delivery No.: DF7UI Times Cited: 0 Cited Reference Count: 81 Arismendi-Arrieta, Daniel J. Riera, Marc Bajaj, Pushp Prosmiti, Rita Paesani, Francesco National Science Foundation Center for Chemical Innovation "Center for Aerosol Impacts on Climate and the Environment" [CHE-1305427]; MICINN [FIS2011-29596-C02-01, FIS2014-51933-P]; COST Actions [CM1204, CM1405]; National Science Foundation [ACI-1053575, TG-CHE110009]; FPI-MEC predoctoral fellowships [BES-2012-054209, EEBB-I-14-08152]; Centro de Calculo (IFF) and SGAI (CSIC) We thank Dr. Andreas Gotz for providing the SWM4-NDP binding energies, and Prof. Andres Cisneros and Ms. Hedieh Torabifard for providing the AMOEBA binding energies. We also thank Dr. Greg Medders for valuable discussions. This research was supported by the National Science Foundation Center for Chemical Innovation "Center for Aerosol Impacts on Climate and the Environment" (grant No. CHE-1305427) as well as by MICINN grants No. FIS2011-29596-C02-01 and FIS2014-51933-P, and COST Actions CM1204 (XLIC) and CM1405 (MOLIM). This work used the Extreme Science and Engineering Discovery Environment (XSEDE), which is supported by the National Science Foundation (grant No. ACI-1053575, allocation TG-CHE110009), as well as computational resource of the Centro de Calculo (IFF) and SGAI (CSIC). D.J.A.-A. acknowledges the FPI-MEC predoctoral fellowships Nos. BES-2012-054209 and EEBB-I-14-08152. Amer chemical soc Washington}, abstract = {New potential energy functions (i-TTM) describing the interactions between halide ions and water molecules are reported. The i-TTM potentials are derived from fits to electronic structure data and include an explicit treatment of two-body repulsion, electrostatics, and dispersion energy. Many-body effects are represented through classical polarization within an extended Thole-type model. By construction, the i-TTM potentials are compatible with the flexible and fully ab initio MB-pol potential, which has recently been shown to accurately predict the properties of water from the gas to the condensed phase. The accuracy of the i-TTM potentials is assessed through extensive comparisons with CCSD(T)-F12, DF-MP2, and DFT data as well as with results obtained with common polarizable force fields for X-(H2O)(n) clusters with X- = F-, Cl-, Br-, and I-, and n = 1-8. By construction, the new i-TTM potentials will enable direct simulations of vibrational spectra of halide-water systems from clusters to bulk and interfaces.}, ISSN = {1520-6106}, DOI = {10.1021/acs.jpcb.5b09562}, URL = {://WOS:000371562700047}, year = {2016}, type= {Article}, } - B. D. Bruner, Z. Masin, M. Negro, F. Morales, D. Brambila, M. Devetta, D. Facciala, A. G. Harvey, M. Ivanov, Y. Mairesse, S. Patchkovskii, V. Serbinenko, H. Soifer, S. Stagira, C. Vozzi, N. Dudovich, and O. Smirnova, “Multidimensional high harmonic spectroscopy of polyatomic molecules: detecting sub-cycle laser-driven hole dynamics upon ionization in strong mid-IR laser fields,” Faraday Discussions, vol. 194, pp. 369-405, 2016.
[Bibtex]@article{3.54, author = {Bruner, B. D. and Masin, Z. and Negro, M. and Morales, F. and Brambila, D. and Devetta, M. and Facciala, D. and Harvey, A. G. and Ivanov, M. and Mairesse, Y. and Patchkovskii, S. and Serbinenko, V. and Soifer, H. and Stagira, S. and Vozzi, C. and Dudovich, N. and Smirnova, O.}, title = {Multidimensional high harmonic spectroscopy of polyatomic molecules: detecting sub-cycle laser-driven hole dynamics upon ionization in strong mid-IR laser fields}, journal = {Faraday Discussions}, volume = {194}, pages = {369-405}, note = {ISI Document Delivery No.: EI3WD Times Cited: 0 Cited Reference Count: 69 Bruner, Barry D. Masin, Zdenek Negro, Matteo Morales, Felipe Brambila, Danilo Devetta, Michele Facciala, Davide Harvey, Alex G. Ivanov, Misha Mairesse, Yann Patchkovskii, Serguei Serbinenko, Valeria Soifer, Hadas Stagira, Salvatore Vozzi, Caterina Dudovich, Nirit Smirnova, Olga Deutsche Forschungsgemeinschaft [Sm292/5-1, IV152/7-1]; EU ITN MEDEA [AMD-641789-17]; EPSRC/DSTL MURI grant [EP/N018680/1]; European Cooperation in Science and Technology (COST) [CM1204 XLIC]; Minerva Foundation; Israeli Science Foundation; European Research Council Starting Research Grant MIDAS; Crown Photonics Center; I-Core Center; European Union [641272] Z. M., F. M. and O. S. gratefully acknowledge the support of Deutsche Forschungsgemeinschaft, project Sm292/5-1, A. G. H. and M. I. gratefully acknowledge the support of Deutsche Forschungsgemeinschaft, project IV152/7-1. The MBI (Z. M., F. M., A. G. H., O. S.) and Polimi (C. V., S. S.) nodes gratefully acknowledge the support of their collaboration via EU ITN MEDEA - AMD-641789-17 project. M. I. gratefully acknowledges the support of EPSRC/DSTL MURI grant EP/N018680/1. The authors gratefully acknowledge the support of their collaboration trough European Cooperation in Science and Technology (COST), program CM1204 XLIC. Prof. Nirit Dudovich is the incumbent of the Robin Chemers Neustein Professorial Chair. N. D. gratefully acknowledges the Minerva Foundation, the Israeli Science Foundation, the European Research Council Starting Research Grant MIDAS, the Crown Photonics Center, and the I-Core Center for financial support. This project has received funding from the European Union's Horizon 2020 research and innovation programme under the Marie Sklodowska-Curie grant agreement No. 641272. Royal soc chemistry Cambridge}, abstract = {High harmonic generation (HHG) spectroscopy has opened up a new frontier in ultrafast science, where electronic dynamics can be measured on an attosecond time scale. The strong laser field that triggers the high harmonic response also opens multiple quantum pathways for multielectron dynamics in molecules, resulting in a complex process of multielectron rearrangement during ionization. Using combined experimental and theoretical approaches, we show how multidimensional HHG spectroscopy can be used to detect and follow electronic dynamics of core rearrangement on sub-laser cycle time scales. We detect the signatures of laser-driven hole dynamics upon ionization and reconstruct the relative phases and amplitudes for relevant ionization channels in a CO2 molecule on a sub-cycle time scale. Reconstruction of channel-resolved complex ionization amplitudes on attosecond time scales has been a long-standing goal of high harmonic spectroscopy. Our study brings us one step closer to fulfilling this initial promise and developing robust schemes for sub-femtosecond imaging of multielectron rearrangement in complex molecular systems.}, ISSN = {1359-6640}, DOI = {10.1039/c6fd00130k}, URL = {://WOS:000392422200017}, year = {2016}, type= {Article}, } - S. Bruna, A. F. Garrido-Castro, J. Perles, M. M. Montero-Campillo, O. Mo, A. E. Kaifer, and I. Cuadrado, “Multi-Ferrocene-Containing Silanols as Redox-Active Anion Receptors,” Organometallics, vol. 35, iss. 20, pp. 3507-3519, 2016.
[Bibtex]@article{4.186, author = {Bruna, S. and Garrido-Castro, A. F. and Perles, J. and Montero-Campillo, M. M. and Mo, O. and Kaifer, A. E. and Cuadrado, I.}, title = {Multi-Ferrocene-Containing Silanols as Redox-Active Anion Receptors}, journal = {Organometallics}, volume = {35}, number = {20}, pages = {3507-3519}, note = {ISI Document Delivery No.: EA0YF Times Cited: 0 Cited Reference Count: 90 Bruna, Sonia Garrido-Castro, Alberto F. Perles, Josefina Merced Montero-Campillo, M. Mo, Otilia Kaifer, Angel E. Cuadrado, Isabel Spanish Ministerio de Economia y Competitividad (MINECO) [CTQ2012-30728, CTQ2015-63997-C2-1-P, CTQ2013-43698-P]; Comunidad Autonoma de Madrid [FOTOCARBON-CM S2013/MIT-2841, CHE-1412455] The authors are grateful to the Spanish Ministerio de Economia y Competitividad (MINECO) (projects CTQ2012-30728, CTQ2015-63997-C2-1-P, and CTQ2013-43698-P) for the generous support of this work. M.M.M.-C. and O.M. thank the STSM COST Action CM1204 and the Project FOTOCARBON-CM S2013/MIT-2841 of the Comunidad Autonoma de Madrid. Computational time at Centro de Computacion Cientifica (CCC) of Universidad Autonoma de Madrid is acknowledged. A.E.K. acknowledges the support from the National Science Foundation (CHE-1412455). Amer chemical soc Washington}, abstract = {The ability of diferrocenylsilanediol, Fc(2)Si(OH)(2) (5), and 1,1,3,3-tetraferrocenyldisiloxane-1,3-diol, Fc(2)(HO)Si-O-Si(OH)Fc(2) (6), to act as new electroactive anion receptors for either acetate or chloride anions has been investigated in solution, in the solid state, and in the gas phase. H-1 NMR spectroscopic titrations with anions reveal that the binding interaction causes chemical-shift perturbations not only in the Si OH hydrogen-bonding donor motif but also in the ferrocenyl protons of receptors 5 and 6. Square-wave voltammetric studies evidence that multiferrocenyl silanols 5 and 6 exhibit higher ability for electrochemical sensing of acetate than chloride, since the corresponding half-wave potentials (E-1/2) for the successive ferrocene oxidations display a higher cathodic shift in the presence of such an anion. Furthermore, single-crystal X-ray diffraction analyses of the tetrabutylammoinum salts of complexes [Fc(2)Si(OH)(2)center dot CH3COO](-) (8), [Fc(2)Si(OH)(2)center dot Cl](-) (9), [Fc(2)(HO)Si-O-Si(OH)Fc(2)center dot CH3COO](-) (10), [{Fc(2)(HO)Si-O-Si(OH)Fc(2)}(2)center dot CH3COO](-) (11), and [Fc(2)(HO)Si-O-Si(OH)Fc(2)center dot Cl](-) (12) confirm that redox-active silanol receptors 5 and 6 can bind the acetate and chloride anions in the solid state. Electronic structure calculations were carried out for 5 to explore the intrinsic ability of the silanediol group to bind these anions in a vacuum.}, ISSN = {0276-7333}, DOI = {10.1021/acs.organomet.6b00559}, URL = {://WOS:000386314800012}, year = {2016}, type= {Article}, } - M. Wolf, H. V. Kiefer, J. Langeland, L. H. Andersen, H. Zettergren, H. T. Schmidt, H. Cederquist, and M. H. Stockett, “PHOTO-STABILITY OF SUPER-HYDROGENATED PAHs DETERMINED BY ACTION SPECTROSCOPY EXPERIMENTS,” Astrophysical Journal, vol. 832, iss. 1, 2016.
[Bibtex]@article{5.91, author = {Wolf, M. and Kiefer, H. V. and Langeland, J. and Andersen, L. H. and Zettergren, H. and Schmidt, H. T. and Cederquist, H. and Stockett, M. H.}, title = {PHOTO-STABILITY OF SUPER-HYDROGENATED PAHs DETERMINED BY ACTION SPECTROSCOPY EXPERIMENTS}, journal = {Astrophysical Journal}, volume = {832}, number = {1}, note = {ISI Document Delivery No.: ED1KF Times Cited: 0 Cited Reference Count: 53 Wolf, M. Kiefer, H. V. Langeland, J. Andersen, L. H. Zettergren, H. Schmidt, H. T. Cederquist, H. Stockett, M. H. Villum Foundation; Swedish Research Council [621-2012-3660, 621-2014-4501, 621-2015-04990] This work was supported by the Villum Foundation and the Swedish Research Council (Contracts No. 621-2012-3660, No. 621-2014-4501, and No. 621-2015-04990). We acknowledge the COST action CM1204 XUV/X-ray Light and Fast Ions for Ultrafast Chemistry (XLIC). We thank Michael Gatchell, Linda Giacomozzi, and Nathalie de Ruette at Stockholm University for providing valuable feedback on this manuscript and for other helpful discussions. Iop publishing ltd Bristol}, abstract = {We have investigated the photo-stability of pristine and super-hydrogenated pyrene cations (C16H10+m+, m = 0, 6, or 16) by means of gas-phase action spectroscopy. Optical absorption spectra and photoinduced dissociation mass spectra are presented. By measuring the yield of mass-selected photo-fragment ions as a function of laser pulse intensity, the number of photons (and hence the energy) needed for fragmentation of the carbon backbone was determined. Backbone fragmentation of pristine pyrene ions (C16H10+) requires absorption of three photons of energy just below 3 eV, whereas super-hydrogenated hexahydropyrene (C16H16+) must absorb two such photons and fully hydrogenated hexadecahydropyrene (C16H26+) only a single photon. These results are consistent with previously reported dissociation energies for these ions. Our experiments clearly demonstrate that the increased heat capacity from the additional hydrogen atoms does not compensate for the weakening of the carbon backbone when pyrene is hydrogenated. In photodissociation regions, super-hydrogenated Polycyclic Aromatic Hydrocarbons (PAHs) have been proposed to serve as catalysts for H-2 formation. Our results indicate that carbon backbone fragmentation may be a serious competitor to H-2 formation at least for small hydrogenated PAHs like pyrene.}, ISSN = {0004-637X}, DOI = {10.3847/0004-637x/832/1/24}, URL = {://WOS:000388603600006}, year = {2016}, type= {Article}, } - S. E. Huber, M. Gatchell, H. Zettergren, and A. Mauracher, “A precedent of van-der-Waals interactions outmatching Coulomb explosion,” Carbon, vol. 109, pp. 843-850, 2016.
[Bibtex]@article{6.198, author = {Huber, S. E. and Gatchell, M. and Zettergren, H. and Mauracher, A.}, title = {A precedent of van-der-Waals interactions outmatching Coulomb explosion}, journal = {Carbon}, volume = {109}, pages = {843-850}, note = {ISI Document Delivery No.: DZ5KD Times Cited: 0 Cited Reference Count: 41 Huber, S. E. Gatchell, M. Zettergren, H. Mauracher, A. Austrian Fund Agency, FWF (Vienna) [P26635, I987]; Austrian Ministry of Science BMWF, UniInfrastrukturprogramm of the Focal Point Scientific Computing at the University of Innsbruck; Swedish Research Council [621-2012-3660] This work was supported by the Austrian Fund Agency, FWF (Vienna), via project P26635 and I987, by the Austrian Ministry of Science BMWF as part of the UniInfrastrukturprogramm of the Focal Point Scientific Computing at the University of Innsbruck, and by the Swedish Research Council (Contract No 621-2012-3660). The authors would like to acknowledge the COST action CM1204 "XUV/X-ray light and fast ions for ultrafast chemistry (XLIC)". Pergamon-elsevier science ltd Oxford}, abstract = {Fullerenes (and clusters composed of them) yield a variety of promising structural, electronic, magnetic and chemical properties, governed by their specific electronic and geometric configuration. These systems have attracted many theoretical and experimental endeavors in order to describe, explain and predict their features. The conclusive description of some specific properties has remained a challenge though, such as a sound physicochemical description of the stability of multiply charged fullerene clusters, which we explore here. We show how simple models based on classical electrostatics allow one to understand the (fragmentation) dynamics of multiply ionized fullerene aggregates without the use of elaborate and time-consuming computational quantum chemical approaches. These models successfully explain why the fullerene pentamer is the smallest dicationic cluster experimentally observed, despite its thermodynamic instability. These predictions are of importance in various fields such as cluster physics, astrochemistry, electrochemistry and solid-state chemistry. (C) 2016 The Authors. Published by Elsevier Ltd.}, ISSN = {0008-6223}, DOI = {10.1016/j.carbon.2016.08.056}, URL = {://WOS:000385900100092}, year = {2016}, type= {Article}, } - O. Brea, O. Mo, M. Yanez, I. Alkorta, and J. Elguero, “On the existence of intramolecular one-electron Be-Be bonds,” Chemical Communications, vol. 52, iss. 62, pp. 9656-9659, 2016.
[Bibtex]@article{6.567, author = {Brea, O. and Mo, O. and Yanez, M. and Alkorta, I. and Elguero, J.}, title = {On the existence of intramolecular one-electron Be-Be bonds}, journal = {Chemical Communications}, volume = {52}, number = {62}, pages = {9656-9659}, note = {ISI Document Delivery No.: DT2RQ Times Cited: 0 Cited Reference Count: 29 Brea, Oriana Mo, Otilia Yanez, Manuel Alkorta, Ibon Elguero, Jose COST Action [CM1204]; [CTQ2015-63997-C2]; [CTQ2013-43698-P]; [FOTOCARBON-CM S2013/MIT-2841] This work was supported by the Projects CTQ2015-63997-C2 and CTQ2013-43698-P, FOTOCARBON-CM S2013/MIT-2841 by the COST Action CM1204. Royal soc chemistry Cambridge}, abstract = {Although the Be-Be bond is extremely weak in Be-2 dimers, we have shown that rather stable Be-Be one-electron sigma bonds are formed upon electron attachment to 1,8-diBeX-naphthalene derivatives. Wavefunction analyses corroborate the formation of Be-Be covalent linkages in which the extra electron is accommodated between the Be atoms as reflected in the dramatic shortening of the Be-Be distance with respect to the corresponding neutral molecule.}, ISSN = {1359-7345}, DOI = {10.1039/c6cc04350j}, URL = {://WOS:000381328500009}, year = {2016}, type= {Article}, }
2015
- J. F. Gal, M. Yanez, and O. Mo, “Aluminum monocation basicity and affinity scales,” European Journal of Mass Spectrometry, vol. 21, iss. 3, pp. 517-532, 2015.
[Bibtex]@article{1.00, author = {Gal, J. F. and Yanez, M. and Mo, O.}, title = {Aluminum monocation basicity and affinity scales}, journal = {European Journal of Mass Spectrometry}, volume = {21}, number = {3}, pages = {517-532}, note = {ISI Document Delivery No.: CW2MK Times Cited: 0 Cited Reference Count: 67 Gal, Jean-Francois Yanez, Manuel Mo, Otilia French National Agency for Research (ANR) [ANR-13-BS07-0009-01]; Ministerio de Economia y Competitividad [CTQ2012-35513-C02-01, CTQ2013-43698-P]; STSM COST Action [CM1204]; Project FOTOCARBON-CM of the Comunidad Autonoma de Madrid [S2013/MIT-2841] J.F.G. thanks the French National Agency for Research (ANR) (grant ANR-13-BS07-0009-01) for partial support of this work. This work has also been partially supported by the Ministerio de Economia y Competitividad (Projects No. CTQ2012-35513-C02-01 and CTQ2013-43698-P), by the STSM COST Action CM1204, and by the Project FOTOCARBON-CM S2013/MIT-2841 of the Comunidad Autonoma de Madrid. Computational time at Centro de Computacion Cientifica (CCC) of Universidad Autonoma de Madrid is also acknowledged. We sincerely thank Professor Christian Laurence for helpful discussions. Im publications W sussex Si}, abstract = {The experimental aspects of the determination of thermochemical data for the attachment of the aluminum monocation Al+ to neutral atoms and molecules are reviewed. Literature aluminum cation affinities (enthalpy scale) and basicities (Gibbs energy scale) are tabulated and discussed. Ab initio quantum chemical calculations at the G4 level on 43 adducts provide a consistent picture of the energetics of the adducts and their structures. The Al+-ligand bonding is analyzed in terms of natural bond orbital and atom-in molecule analyses. A brief comparison of the Al+ basicity scales and other gas-phase cation basicities is presented.}, ISSN = {1469-0667}, DOI = {10.1255/ejms.1321}, URL = {://WOS:000364826200045}, year = {2015}, type= {Article}, } - E. Giglio, R. D. DuBois, A. Cassimi, and K. Tokesi, “Low energy ion transmission through a conical insulating capillary with macroscopic dimensions,” Nuclear Instruments & Methods in Physics Research Section B-Beam Interactions with Materials and Atoms, vol. 354, pp. 82-85, 2015.
[Bibtex]@article{1.12, author = {Giglio, E. and DuBois, R. D. and Cassimi, A. and Tokesi, K.}, title = {Low energy ion transmission through a conical insulating capillary with macroscopic dimensions}, journal = {Nuclear Instruments & Methods in Physics Research Section B-Beam Interactions with Materials and Atoms}, volume = {354}, pages = {82-85}, note = {ISI Document Delivery No.: CK4KY Times Cited: 0 Cited Reference Count: 28 Giglio, E. DuBois, R. D. Cassimi, A. Tokesi, K. TeT [TeT_12_FR-1-013-0007]; Hungarian Scientific Research Fund OTKA [NN 103279]; COST Action [CM1204] This work was supported by the TeT Grant No. TeT_12_FR-1-013-0007, by the Hungarian Scientific Research Fund OTKA No. NN 103279 and by the COST Action CM1204 (XLIC). Elsevier science bv Amsterdam}, abstract = {Transmission of 1 keV single charged nitrogen ions through a macroscopic tapered borosilicate glass capillary is studied theoretically and experimentally. Measured time trend of the transmission for different low beam intensities are given. They are compared to realistic microscopic calculation that allows simulating the transmission of charged particles through a conical capillary with macroscopic dimensions. We show clear evidence that a low energy ion beam with intensities in the pA range can be transmitted and focused through tapered macroscopic insulator capillaries. (C) 2014 Elsevier B.V. All rights reserved.}, ISSN = {0168-583X}, DOI = {10.1016/j.nimb.2014.11.056}, URL = {://WOS:000356193900019}, year = {2015}, type= {Article}, } - M. Wiatr, P. Jasik, and J. E. Sienkiewicz, “The adiabatic potentials of low-lying electronic states of the NaRb molecule,” Physica Scripta, vol. 90, iss. 5, 2015.
[Bibtex]@article{1.13, author = {Wiatr, M. and Jasik, P. and Sienkiewicz, J. E.}, title = {The adiabatic potentials of low-lying electronic states of the NaRb molecule}, journal = {Physica Scripta}, volume = {90}, number = {5}, note = {ISI Document Delivery No.: CK8OX Times Cited: 0 Cited Reference Count: 37 Wiatr, M. Jasik, P. Sienkiewicz, J. E. Polish Ministry of Science and Higher Education We are grateful to Professor Hermann Stoll for hosting Marcin Wiatr at the University of Stuttgart and discussing some technical aspects of the calculationsc with him. This work was carried out within the COST Action CM1204 'XUV/X-ray light and fast ions for ultrafast chemistry (XLIC)' of the European Community, and partially supported the Polish Ministry of Science and Higher Education. Calculations were carried out at the Academic Computer Center in Gdansk. Iop publishing ltd Bristol}, abstract = {Adiabatic potential energy curves and spectroscopic constants have been calculated for the NaRb molecule. The results of ten states of the symmetry Sigma(+), six states of the symmetry Pi, and two states of the symmetry Delta are obtained by the nonrelativistic quantum chemical method used with pseudopotentials describing the interaction of valence electrons with atomic cores. Analysis is based on a comparison with the results of other theoretical and experimental studies.}, ISSN = {0031-8949}, DOI = {10.1088/0031-8949/90/5/054012}, URL = {://WOS:000356498700013}, year = {2015}, type= {Article}, } - L. Santos, N. Iacobellis, M. Herman, D. S. Perry, M. Desouter-Lecomte, and N. Vaeck, “A test of optimal laser impulsion for controlling population within the N-s=1, N-r=5 polyad of (C2H2)-C-12,” Molecular Physics, vol. 113, iss. 24, pp. 4000-4006, 2015.
[Bibtex]@article{1.72, author = {Santos, L. and Iacobellis, N. and Herman, M. and Perry, D. S. and Desouter-Lecomte, M. and Vaeck, N.}, title = {A test of optimal laser impulsion for controlling population within the N-s=1, N-r=5 polyad of (C2H2)-C-12}, journal = {Molecular Physics}, volume = {113}, number = {24}, pages = {4000-4006}, note = {ISI Document Delivery No.: CY7LI Times Cited: 0 Cited Reference Count: 35 Santos, L. Iacobellis, N. Herman, M. Perry, D. S. Desouter-Lecomte, M. Vaeck, N. 'Wiener-Anspach' foundation (ACME project); FRS-FNRS of Belgium [I.I.S.N. 4.4504.10]; FRS-FNRS of Belgium; US Department of Energy, Office of Basic Energy Sciences [DE-FG02-90ER14151] This work was sponsored by the 'Wiener-Anspach' foundation (ACME project) and supported by the FRS-FNRS of Belgium [grant number I.I.S.N. 4.4504.10]. N. Iacobellis and L. Santos acknowledge an FRIA research grant from the FRS-FNRS of Belgium. M. Desouter-Lecomte thanks the FRS-FNRS of Belgium for a grant. We also thank the COST XLIC and MOLIM actions. This work has been performed within the French GDR 3575 THEMS. D.S. Perry acknowledges support from the US Department of Energy, Office of Basic Energy Sciences [grant number DE-FG02-90ER14151]. Taylor & francis ltd Abingdon Si}, abstract = {Optimal control theory has been employed to populate separately two dark states of the acetylene polyad, N-s = 1 and N-r= 5, by indirect coupling via the ground state. Relevant level energies and transition dipole moments are extracted from the experimental literature. The optimal pulses are rather simple. The evolution of the population is shown for the duration of the control process and also for the field-free evolution that follows the control. One of the dark states appears to be a potential target for realistic experimental investigation because the average population of the Rabi oscillation remains high and decoherence is expected to be weak.}, ISSN = {0026-8976}, DOI = {10.1080/00268976.2015.1102980}, URL = {://WOS:000366589500011}, year = {2015}, type= {Article}, } - M. Marin-Luna, I. Alkorta, J. Elguero, O. Mo, and M. Yanez, “Interplay between Beryllium Bonds and Anion-pi Interactions in BeR2:C6X6:Y- Complexes R = H, F and Cl, X = H and F, and Y = Cl and Br),” Molecules, vol. 20, iss. 6, pp. 9961-9976, 2015.
[Bibtex]@article{2.42, author = {Marin-Luna, M. and Alkorta, I. and Elguero, J. and Mo, O. and Yanez, M.}, title = {Interplay between Beryllium Bonds and Anion-pi Interactions in BeR2:C6X6:Y- Complexes R = H, F and Cl, X = H and F, and Y = Cl and Br)}, journal = {Molecules}, volume = {20}, number = {6}, pages = {9961-9976}, note = {ISI Document Delivery No.: CM8ZE Times Cited: 0 Cited Reference Count: 67 Marin-Luna, Marta Alkorta, Ibon Elguero, Jose Mo, Otilia Yanez, Manuel Ministerio de Economia y Competitividad [CTQ2012-35513-C02, CTQ2013-43698-P]; Comunidad Autonoma de Madrid [S2013/MIT-2841]; CMST COST Action [CM1204] This work has been partially supported by the Ministerio de Economia y Competitividad (Projects No. CTQ2012-35513-C02 and CTQ2013-43698-P), the Project FOTOCARBON, Ref.: S2013/MIT-2841 of the Comunidad Autonoma de Madrid, and by the CMST COST Action CM1204. A generous allocation of computing time at the CTI (CSIC) and at the CCC of the UAM is also acknowledged. Mdpi ag Basel}, abstract = {A theoretical study of the beryllium bonds in BeR2:C6X6 (R = H, F, Cl and X = H and F) has been carried out by means of MP2/aug-cc-pVDZ computational methods. In addition, the ternary complexes BeR2:C6X6:Y- (Y = Cl and Br) have been analyzed. Geometric, energetic and electronic aspects of the complexes have been taken into account. All the parameters analyzed provide a clear indication of favorable cooperativity in both interactions observed, beryllium bond and aromatic ring:anion interaction.}, ISSN = {1420-3049}, DOI = {10.3390/molecules20069961}, URL = {://WOS:000357992700030}, year = {2015}, type= {Article}, } - F. Calegari, D. Ayuso, A. Trabattoni, L. Belshaw, S. De Camillis, F. Frassetto, L. Poletto, A. Palacios, P. Decleva, J. B. Greenwood, F. Martin, and M. Nisoli, “Ultrafast Charge Dynamics in an Amino Acid Induced by Attosecond Pulses,” Ieee Journal of Selected Topics in Quantum Electronics, vol. 21, iss. 5, 2015.
[Bibtex]@article{2.83, author = {Calegari, F. and Ayuso, D. and Trabattoni, A. and Belshaw, L. and De Camillis, S. and Frassetto, F. and Poletto, L. and Palacios, A. and Decleva, P. and Greenwood, J. B. and Martin, F. and Nisoli, M.}, title = {Ultrafast Charge Dynamics in an Amino Acid Induced by Attosecond Pulses}, journal = {Ieee Journal of Selected Topics in Quantum Electronics}, volume = {21}, number = {5}, note = {ISI Document Delivery No.: CI0YA Times Cited: 0 Cited Reference Count: 64 Calegari, Francesca Ayuso, David Trabattoni, Andrea Belshaw, Louise De Camillis, Simone Frassetto, Fabio Poletto, Luca Palacios, Alicia Decleva, Piero Greenwood, Jason B. Martin, Fernando Nisoli, Mauro European Research Council under the ERC [227355 ELYCHE, 290853 XCHEM]; LASERLAB-EUROPE [284464]; EC's Seventh Framework Program; European COST Action [CM1204 XLIC]; MICINN [FIS2013-42002-R]; ERA-Chemistry Project [PIM2010EEC-00751]; European Grant MC-ITN CORINF; European Grant MC-RG ATTOTREND [268284]; UK's STFC Laser Loan Scheme; Engineering and Physical Sciences Research Council [EP/J007048/1]; Leverhulme Trust [RPG-2012-735]; Northern Ireland Department of Employment and Learning This work was supported by the European Research Council under the ERC Grants 227355 ELYCHE and 290853 XCHEM, by LASERLAB-EUROPE under Grant 284464, EC's Seventh Framework Program, by European COST Action CM1204 XLIC, the MICINN Project FIS2013-42002-R, the ERA-Chemistry Project PIM2010EEC-00751, the European Grants MC-ITN CORINF and MC-RG ATTOTREND 268284, the UK's STFC Laser Loan Scheme, the Engineering and Physical Sciences Research Council Grant EP/J007048/1, the Leverhulme Trust Grant RPG-2012-735, and the Northern Ireland Department of Employment and Learning. This work was accomplished with an allocation of computer time from CCC-UAM and Mare Nostrum BSC. Ieee-inst electrical electronics engineers inc Piscataway}, abstract = {In the past few years, attosecond techniques have been implemented for the investigation of ultrafast dynamics in molecules. The generation of isolated attosecond pulses characterized by a relatively high photon flux has opened up new possibilities in the study of molecular dynamics. In this paper, we report on experimental and theoretical results of ultrafast charge dynamics in a biochemically relevant molecule, namely, the amino acid phenylalanine. The data represent the first experimental demonstration of the generation and observation of a charge migration process in a complexmolecule, where electron dynamics precede nuclear motion. The application of attosecond technology to the investigation of electron dynamics in biologically relevant molecules represents a multidisciplinary work, which can open new research frontiers: those in which few-femtosecond and even subfemtosecond electron processes determine the fate of biomolecules. It can also open new perspectives for the development of new technologies, for example, in molecular electronics, where electron processes on an ultrafast temporal scale are essential to trigger and control the electron current on the scale of the molecule.}, ISSN = {1077-260X}, DOI = {10.1109/jstqe.2015.2419218}, URL = {://WOS:000354464500001}, year = {2015}, type= {Article}, } - R. Cireasa, A. E. Boguslavskiy, B. Pons, M. C. H. Wong, D. Descamps, S. Petit, H. Ruf, N. Thire, A. Ferre, J. Suarez, J. Higuet, B. E. Schmidt, A. F. Alharbi, F. Legare, V. Blanchet, B. Fabre, S. Patchkovskii, O. Smirnova, Y. Mairesse, and V. R. Bhardwaj, “Probing molecular chirality on a sub-femtosecond timescale,” Nature Physics, vol. 11, iss. 8, p. 654-+, 2015.
[Bibtex]@article{20.1, author = {Cireasa, R. and Boguslavskiy, A. E. and Pons, B. and Wong, M. C. H. and Descamps, D. and Petit, S. and Ruf, H. and Thire, N. and Ferre, A. and Suarez, J. and Higuet, J. and Schmidt, B. E. and Alharbi, A. F. and Legare, F. and Blanchet, V. and Fabre, B. and Patchkovskii, S. and Smirnova, O. and Mairesse, Y. and Bhardwaj, V. R.}, title = {Probing molecular chirality on a sub-femtosecond timescale}, journal = {Nature Physics}, volume = {11}, number = {8}, pages = {654-+}, note = {ISI Document Delivery No.: CO0OQ Times Cited: 1 Cited Reference Count: 44 Cireasa, R. Boguslavskiy, A. E. Pons, B. Wong, M. C. H. Descamps, D. Petit, S. Ruf, H. Thire, N. Ferre, A. Suarez, J. Higuet, J. Schmidt, B. E. Alharbi, A. F. Legare, F. Blanchet, V. Fabre, B. Patchkovskii, S. Smirnova, O. Mairesse, Y. Bhardwaj, V. R. Natural Science and Engineering Research Council of Canada; Canadian Foundation for Innovation; Canada Research Chairs; FRQNT; MDEIE; CIPI; CFI; ANR [ANR-08-JCJC-0029 HarMoDyn]; Conseil Regional d'Aquitaine [20091304003 ATTOMOL, 2.1.3-09010502 COLA2]; European Union (Laserlab); European COST Action [CM1204 XLIC]; EU Marie Curie ITN network CORINF [264951]; Einstein foundation project Attosecond Electron Dynamics [A-211-55] Experiments on epoxypropane were performed at Advanced Laser Light Source in Montreal. We thank A. Laramee and F. Poitras for their technical expertise. Experiments on fenchone were performed at CELIA, Universite de Bordeaux, Talence. We thank E. Constant, E. Cormier and E. Mevel for providing key apparatus used in the experiment. We thank M. Y. Ivanov, L. Nahon and M. Spanner for fruitful discussions. We acknowledge financial support from Natural Science and Engineering Research Council of Canada, Canadian Foundation for Innovation, Canada Research Chairs, FRQNT, MDEIE, CIPI, CFI, ANR (ANR-08-JCJC-0029 HarMoDyn), the Conseil Regional d'Aquitaine (20091304003 ATTOMOL and 2.1.3-09010502 COLA2), the European Union (Laserlab), the European COST Action CM1204 XLIC, the EU Marie Curie ITN network CORINF, Grant Agreement No. 264951, and the support of Einstein foundation project A-211-55 Attosecond Electron Dynamics. Nature publishing group London}, abstract = {Chiral molecules that are non-superimposable mirror images of each other, known as enantiomers, have identical chemical and physical properties unless they interact with another chiral entity, such as chiral light. Chiroptical(1) effects arising from such interactions are used to detect enantiomers in mixtures and to induce enantioselective synthesis and catalysis. Chiroptical effects often arise from the interplay between light-induced electric- and magnetic-dipole transitions in a molecule and evolve on ultrafast electronic timescales. Here we use high-harmonic generation(2,3) from a randomly oriented gas of molecules subjected to an intense laser field, to probe chiral interactions on these sub-femtosecond timescales. We show that a slight disparity in the laser-driven electron dynamics in the two enantiomers is recorded and amplified by several orders of magnitude in the harmonic spectra. Our work shows that chiroptical detection can go beyond detecting chiral structure(4-7) to resolving and controlling chiral dynamics on electronic timescales.}, ISSN = {1745-2473}, DOI = {10.1038/nphys3369}, URL = {://WOS:000358851900018}, year = {2015}, type= {Article}, } - I. Tavernelli, “Nonadiabatic Molecular Dynamics Simulations: Synergies between Theory and Experiments,” Accounts of Chemical Research, vol. 48, iss. 3, pp. 792-800, 2015.
[Bibtex]@article{22.3, author = {Tavernelli, I.}, title = {Nonadiabatic Molecular Dynamics Simulations: Synergies between Theory and Experiments}, journal = {Accounts of Chemical Research}, volume = {48}, number = {3}, pages = {792-800}, note = {ISI Document Delivery No.: CD8EB Times Cited: 0 Cited Reference Count: 46 Tavernelli, Ivano Swiss National Science Foundation [200021-137717, 200021-146396] I am grateful to Basile Curchod, Thomas Penfold and Felipe Franco de Carvalho for their help and support. The Swiss National Science Foundation grants 200021-137717 and 200021-146396 are acknowledged for funding. This work was partially carried out within the framework of COST actions CM0702 and CM1204. Amer chemical soc Washington}, abstract = {CONSPECTUS: Recent developments in nonadiabatic dynamics enabled ab inito simulations of complex ultrafast processes in the condensed phase. These advances have opened new avenues in the study of many photophysical and photochemical reactions triggered by the absorption of electromagnetic radiation. In particular, theoretical investigations can be combined with the most sophisticated femtosecond experimental techniques to guide the interpretation of measured time-resolved observables. At the same time, the availability of experimental data at high (spatial and time) resolution offers a unique opportunity for the benchmarking and the improvement of those theoretical models used to describe complex molecular systems in their natural environment. The established synergy between theory and experiments can produce a better understanding of new ultrafast physical and chemical processes at atomistic scale resolution. Furthermore, reliable ab inito molecular dynamics simulations can already be successfully employed as predictive tools to guide new experiments as well as the design of novel and better performing materials. In this paper, I will give a concise account on the state of the art of molecular dynamics simulations of complex molecular systems in their excited states. The principal aim of this approach is the description of a given system of interest under the most realistic ambient conditions including all environmental effects that influence experiments, for instance, the interaction with the solvent and with external time-dependent electric fields, temperature, and pressure. To this end, time-dependent density functional theory (TDDFT) is among the most efficient and accurate methods for the representation of the electronic dynamics, while trajectory surface hopping gives a valuable representation of the nuclear quantum dynamics in the excited states (including nonadiabatic effects). Concerning the environment and its effects on the dynamics, the quantum mechanics/molecular mechanics (QM/MM) approach has the advantage of providing an atomistic (even though approximated) description of the solvent molecules, which is crucial for the characterization of all ultrafast relaxation phenomena that depend on the geometrical arrangement at the interface between a molecule and the solvent, for example, the hydrogen bond network. After a short description of the TDDFT-based implementation of Ehrenfest and trajectory surface hopping dynamics, I will present applications in different domains of molecular chemistry and physics: the analysis and the understanding of (time-resolved) X-ray absorption spectra, the interpretation of the ultrafast relaxation dynamics of photoexcited dyes in solution, and the design of specific laser pulses (capable of inducing desired chemical reactions) using local control theory.}, ISSN = {0001-4842}, DOI = {10.1021/ar500357y}, URL = {://WOS:000351326900031}, year = {2015}, type= {Review}, } - Y. Wang, S. Diaz-Tendero, M. Alcami, and F. Martin, “Cage connectivity and frontier pi orbitals govern the relative stability of charged fullerene isomers,” Nature Chemistry, vol. 7, iss. 11, pp. 927-934, 2015.
[Bibtex]@article{25.32, author = {Wang, Y. and Diaz-Tendero, S. and Alcami, M. and Martin, F.}, title = {Cage connectivity and frontier pi orbitals govern the relative stability of charged fullerene isomers}, journal = {Nature Chemistry}, volume = {7}, number = {11}, pages = {927-934}, note = {Wang, Yang Diaz-Tendero, Sergio Alcami, Manuel Martin, Fernando}, abstract = {Fullerene anions and cations have unique structural, electronic, magnetic and chemical properties that make them substantially different from neutral fullerenes. Although much theoretical effort has been devoted to characterizing and predicting their properties, this has been limited to a fraction of isomeric forms, mostly for fullerene anions, and has practically ignored fullerene cations. Here we show that the concepts of cage connectivity and frontier pi orbitals allow one to understand the relative stability of charged fullerene isomers without performing elaborate quantum chemistry calculations. The latter is not a trivial matter, as the number of possible isomers for a medium-sized fullerene is many more than 100,000. The model correctly predicts the structures observed experimentally and explains why the isolated pentagon rule is often violated for fullerene anions, but the opposite is found for fullerene cations. These predictions are relevant in fields as diverse as astrophysics, electrochemistry and supramolecular chemistry.}, ISSN = {1755-4330}, DOI = {10.1038/nchem.2363}, URL = {://WOS:000363468600015}, year = {2015}, } - A. M. Lamsabhi, S. Gutierrez-Oliva, O. Mo, A. Toro-Labbe, and M. Yanez, “Effects of the Ionization in the Tautomerism of Uracil: A Reaction Electronic Flux Perspective,” Journal of Computational Chemistry, vol. 36, iss. 28, pp. 2135-2145, 2015.
[Bibtex]@article{3.59, author = {Lamsabhi, A. M. and Gutierrez-Oliva, S. and Mo, O. and Toro-Labbe, A. and Yanez, M.}, title = {Effects of the Ionization in the Tautomerism of Uracil: A Reaction Electronic Flux Perspective}, journal = {Journal of Computational Chemistry}, volume = {36}, number = {28}, pages = {2135-2145}, note = {Lamsabhi, Al Mokhtar Gutierrez-Oliva, Soledad Mo, Otilia Toro-Labbe, Alejandro Yanez, Manuel}, abstract = {The one-step tautomerization processes of uracil and its radical cation and radical anion have been investigated in the light of the reaction force and reaction electronic flux (REF) formalisms. The relative energies of the different tautomers as well as the corresponding tautomerization barriers have been obtained through the use of the G4 high-level ab initio method and by means of B3LYP/6-311+G(3df,2p)//B3LYP/6-311+G(d, p) calculations. Systematically, the enol radical cations are more stable in relative terms than the neutral, due to the higher ionization energy of the diketo forms with respect to the enolic ones. Conversely, the enol radical anions, with the only exception of the 2-keto-N1 anion, are found to be less stable than the neutral. The effects of the ionization are also sizable on the tautomerization barriers although this effect also depends on the particular tautomerization process. The reaction force analysis shows that all reactions are mainly activated through structural rearrangements that initiate the electronic activity. This electronic activity is monitored along the reaction coordinate through the REF that obeys a delicate balance between the acid and basic character of the atoms involved in the hydrogen transfer. (C) 2015 Wiley Periodicals, Inc.}, ISSN = {0192-8651}, DOI = {10.1002/jcc.24054}, URL = {://WOS:000363700500007}, year = {2015}, } - X. J. Liu, Q. Miao, F. Gel’mukhanov, M. Patanen, O. Travnikova, C. Nicolas, H. Agren, K. Ueda, and C. Miron, “Einstein-Bohr recoiling double-slit gedanken experiment performed at the molecular level,” Nature Photonics, vol. 9, iss. 2, pp. 120-125, 2015.
[Bibtex]@article{32.4, author = {Liu, X. J. and Miao, Q. and Gel'mukhanov, F. and Patanen, M. and Travnikova, O. and Nicolas, C. and Agren, H. and Ueda, K. and Miron, C.}, title = {Einstein-Bohr recoiling double-slit gedanken experiment performed at the molecular level}, journal = {Nature Photonics}, volume = {9}, number = {2}, pages = {120-125}, note = {ISI Document Delivery No.: CB0YT Times Cited: 1 Cited Reference Count: 44 Liu, Xiao-Jing Miao, Quan Gel'mukhanov, Faris Patanen, Minna Travnikova, Oksana Nicolas, Christophe Agren, Hans Ueda, Kiyoshi Miron, Catalin 'Laboratoire d'Excellence Physics Atoms Light Matter' (LabEx PALM) by the French National Research Agency (ANR) [ANR-10-LABX-0039]; European Union [252781]; European Cooperation in Science and Technology (COST) action [CM1204-XUV]; Triangle de la Physique [2007-010T]; Japan Society for the Promotion of Science (JSPS); Swedish Research Council (VR) [621-2012-3675, 621-2012-3347] Experiments were performed at the PLEIADES beamline at SOLEIL synchrotron, France (proposal no. 99110013). The authors thank N. Kosugi for sharing knowledge of the oxygen molecule, D. Serban and P. Morin for stimulating discussions about the physical interpretation, E. Robert for technical assistance and the SOLEIL staff for the smooth running of the facility. This work is supported by a public grant from the 'Laboratoire d'Excellence Physics Atoms Light Matter' (LabEx PALM) overseen by the French National Research Agency (ANR) as part of the 'Investissements d'Avenir' programme (reference no. ANR-10-LABX-0039). The research leading to these results has also received funding from the European Union Seventh Framework Programme (FP7/2007-2013) under grant agreement no. 252781 and the European Cooperation in Science and Technology (COST) action CM1204-XUV/X-ray light and fast ions for ultrafast chemistry (XLIC), from Triangle de la Physique under contract no. 2007-010T, from the Japan Society for the Promotion of Science (JSPS) and from the Swedish Research Council (VR) under grants nos 621-2012-3675 (F.G.) and 621-2012-3347 (H.A.). Nature publishing group London}, abstract = {Double-slit experiments illustrate the quintessential proof for wave-particle complementarity. If information is missing about which slit the particle has traversed, the particle, behaving as a wave, passes simultaneously through both slits. This wave-like behaviour and corresponding interference is absent if 'which-slit' information exists. The essence of Einstein-Bohr's debate about wave-particle duality was whether the momentum transfer between a particle and a recoiling slit could mark the path, thus destroying the interference. To measure the recoil of a slit, the slits should move independently. We showcase a materialization of this recoiling double-slit gedanken experiment by resonant X-ray photoemission from molecular oxygen for geometries near equilibrium (coupled slits) and in a dissociative state far away from equilibrium (decoupled slits). Interference is observed in the former case, while the electron momentum transfer quenches the interference in the latter case owing to Doppler labelling of the counter-propagating atomic slits, in full agreement with Bohr's complementarity.}, ISSN = {1749-4885}, DOI = {10.1038/nphoton.2014.289}, URL = {://WOS:000349354300018}, year = {2015}, type= {Article}, } - A. Martin-Somer, O. Mo, M. Yanez, and J. C. Guillemin, “Acidity enhancement of unsaturated bases of group 15 by association with borane and beryllium dihydride. Unexpected boron and beryllium Bronsted acids,” Dalton Transactions, vol. 44, iss. 3, pp. 1193-1202, 2015.
[Bibtex]@article{4.2, author = {Martin-Somer, A. and Mo, O. and Yanez, M. and Guillemin, J. C.}, title = {Acidity enhancement of unsaturated bases of group 15 by association with borane and beryllium dihydride. Unexpected boron and beryllium Bronsted acids}, journal = {Dalton Transactions}, volume = {44}, number = {3}, pages = {1193-1202}, note = {ISI Document Delivery No.: AW6ZD Times Cited: 0 Cited Reference Count: 56 Martin-Somer, Ana Mo, Otilia Yanez, Manuel Guillemin, Jean-Claude Ministerio de Economia y Competitividad [CTQ2012-35513-C02-01]; CMST COST Action CM1204; Project MADRISOLAR2 of the Comunidad Autonoma de Madrid [S2009PPQ/1533]; Ministerio de Economia y Competitividad of Spain This work was partially supported by the Ministerio de Economia y Competitividad (project no. CTQ2012-35513-C02-01), by the CMST COST Action CM1204, and by the Project MADRISOLAR2, Ref.: S2009PPQ/1533 of the Comunidad Autonoma de Madrid. AMS acknowledges a FPI contract from the Ministerio de Economia y Competitividad of Spain. The computational time at Centro de Computacion Cientifica (CCC) of Universidad Autonoma de Madrid is also acknowledged. Royal soc chemistry Cambridge}, abstract = {The intrinsic acidity of CH2=CHXH2, HC equivalent to CXH2 (X = N, P, As, Sb) derivatives and of their complexes with BeH2 and BH3 has been investigated by means of high-level density functional theory and molecular orbital ab initio calculations, using as a reference the ethyl saturated analogues. The acidity of the free systems steadily increases down the group for the three series of derivatives, ethyl, vinyl and ethynyl. The association with both beryllium dihydride and borane leads to a very significant acidity enhancement, being larger for BeH2 than for BH3 complexes. This acidity enhancement, for the unsaturated compounds, is accompanied by a change in the acidity trends down the group, which do not steadily decrease but present a minimum value for both the vinyl- and the ethynyl-phosphine. When the molecule acting as the Lewis acid is beryllium dihydride, the pi-type complexes in which the BeH2 molecules interact with the double or triple bond are found, in some cases, to be more stable, in terms of free energies, than the conventional complexes in which the attachment takes place at the heteroatom, X. The most important finding, however, is that P, As, and Sb ethynyl complexes with BeH2 do not behave as P, As, or Sb Bronsted acids, but unexpectedly as Be acids.}, ISSN = {1477-9226}, DOI = {10.1039/c4dt02292k}, URL = {://WOS:000346413200040}, year = {2015}, type= {Article}, } - A. Valdes, D. J. Arismendi-Arrieta, and R. Prosmiti, “Quantum Dynamics of Carbon Dioxide Encapsulated in the Cages of the sl Clathrate Hydrate: Structural Guest Distributions and Cage Occupation,” Journal of Physical Chemistry C, vol. 119, iss. 8, pp. 3945-3956, 2015.
[Bibtex]@article{4.78, author = {Valdes, A. and Arismendi-Arrieta, D. J. and Prosmiti, R.}, title = {Quantum Dynamics of Carbon Dioxide Encapsulated in the Cages of the sl Clathrate Hydrate: Structural Guest Distributions and Cage Occupation}, journal = {Journal of Physical Chemistry C}, volume = {119}, number = {8}, pages = {3945-3956}, note = {ISI Document Delivery No.: CC4NE Times Cited: 0 Cited Reference Count: 45 Valdes, Alvaro Arismendi-Arrieta, Daniel J. Prosmiti, Rita Vicerrectoria de investigacion at Universidad de Antioquia (CODI) [E01538]; MICINN [FIS2011-29596-C02-01]; COST Actions [CM1002, CM1204]; Vicerrectoria de investigacion at Universidad de Antioquia (Estrategia de Sostenibilidad) The authors thank the Centro de Calculo (IFF), SGAI (CSIC), and CESGA for allocation of computer time. A.V. acknowledges financial support from Vicerrectoria de investigacion at Universidad de Antioquia (CODI Project E01538 and Estrategia de Sostenibilidad 2013-2014). This work has been supported by MICINN Grant FIS2011-29596-C02-01 and COST Actions CM1002 (CODECS) and CM1204 (XLIC). Amer chemical soc Washington}, abstract = {We perform quantum multiconfiguration time-dependent Hartree calculations for the two cages of the sI CO2 clathrate hydrate, and we report, for first time, results on the translational, rotational, and vibrational states. The potential surface is constructed by the semiempirical SPC/E water model and pairwise additive interactions between the CO2 molecule and all water molecules forming each cage, while a spectroscopic-determined potential is used for the CO2 monomer. The exact kinetic energy operator is derived for the linear CO2 in the cage, and the potential energy operator is adapted to combined mode schemes, chosen adequately in order to obtain the desired product representation. The rotational ability of the CO2 is hindered in the small cavities (5(12)), while in the large cage (5(12)6(2)) translational and rotational degrees of freedom are highly coupled. By analyzing the corresponding T-R eigenstates, we established a connection with experimental X-ray measurements on the orientation of the CO2 molecule in the two cages. Further, vibrational excitations of the fundamental symmetric and antisymmetric stretch modes, their overtones, and combination bands are computed from 7D quantum calculations. We found significant frequency shifts, which are comparable to those observed in the double-peak profile of the experimentally recorded infrared spectra, for the CO2 molecule trapped in the small and large cages of the sI clathrate hydrate. Such good agreement, with the data from recent spectroscopic studies of carbon dioxide clathrate hydrate at low temperatures, indicates a single occupancy of the sI structure cages, allowing an assessment of the theoretical approaches employed.}, ISSN = {1932-7447}, DOI = {10.1021/jp5123745}, URL = {://WOS:000350329300009}, year = {2015}, type= {Article}, } - S. Benkoula, O. Sublemontier, M. Patanen, C. Nicolas, F. Sirotti, A. Naitabdi, F. Gaie-Levrel, E. Antonsson, D. Aureau, F. X. Ouf, S. I. Wada, A. Etcheberry, K. Ueda, and C. Miron, “Water adsorption on TiO2 surfaces probed by soft X-ray spectroscopies: bulk materials vs. isolated nanoparticles,” Scientific Reports, vol. 5, 2015.
[Bibtex]@article{5.58, author = {Benkoula, S. and Sublemontier, O. and Patanen, M. and Nicolas, C. and Sirotti, F. and Naitabdi, A. and Gaie-Levrel, F. and Antonsson, E. and Aureau, D. and Ouf, F. X. and Wada, S. I. and Etcheberry, A. and Ueda, K. and Miron, C.}, title = {Water adsorption on TiO2 surfaces probed by soft X-ray spectroscopies: bulk materials vs. isolated nanoparticles}, journal = {Scientific Reports}, volume = {5}, note = {ISI Document Delivery No.: CT3PI Times Cited: 0 Cited Reference Count: 64 Benkoula, Safia Sublemontier, Olivier Patanen, Minna Nicolas, Christophe Sirotti, Fausto Naitabdi, Ahmed Gaie-Levrel, Francois Antonsson, Egill Aureau, Damien Ouf, Francois-Xavier Wada, Shin-Ichi Etcheberry, Arnaud Ueda, Kiyoshi Miron, Catalin Agence Nationale de la Recherche (ANR) [ANR-07-NANO-0031] The experiments have been performed at the PLEIADES beamline at the SOLEIL Synchrotron, France (Proposal No. 20130466). We thank Dr L. Chiodo for discussion and theoretical assistance, E. Robert for technical assistance, and the SOLEIL staff for stable operation of the equipment and storage ring during the experiments. The aerosol generation and focusing instrumentation used for this work has been funded by the Agence Nationale de la Recherche (ANR) under Grand No. ANR-07-NANO-0031 (Nano-PLEIADES). The authors acknowledge the European COST action CM1204-XUV/X-ray light and fast ions for ultrafast chemistry (XLIC). Nature publishing group London}, abstract = {We describe an experimental method to probe the adsorption of water at the surface of isolated, substrate-free TiO2 nanoparticles (NPs) based on soft X-ray spectroscopy in the gas phase using synchrotron radiation. To understand the interfacial properties between water and TiO2 surface, a water shell was adsorbed at the surface of TiO2 NPs. We used two different ways to control the hydration level of the NPs: in the first scheme, initially solvated NPs were dried and in the second one, dry NPs generated thanks to a commercial aerosol generator were exposed to water vapor. XPS was used to identify the signature of the water layer shell on the surface of the free TiO2 NPs and made it possible to follow the evolution of their hydration state. The results obtained allow the establishment of a qualitative determination of isolated NPs' surface states, as well as to unravel water adsorption mechanisms. This method appears to be a unique approach to investigate the interface between an isolated nano-object and a solvent over-layer, paving the way towards new investigation methods in heterogeneous catalysis on nanomaterials.}, ISSN = {2045-2322}, DOI = {10.1038/srep15088}, URL = {://WOS:000362718600001}, year = {2015}, type= {Article}, } - S. Bruna, I. Martinez-Montero, A. M. Gonzalez-Vadillo, C. Martin-Fernandez, M. M. Montero-Campillo, O. Mo, and I. Cuadrado, “Ferrocene and Silicon-Containing Oxathiacrown Macrocycles and Linear Oligo-Oxathioethers Obtained via Thiol-Ene Chemistry of a Redox-Active Bifunctional Vinyldisiloxane,” Macromolecules, vol. 48, iss. 19, pp. 6955-6969, 2015.
[Bibtex]@article{5.8, author = {Bruna, S. and Martinez-Montero, I. and Gonzalez-Vadillo, A. M. and Martin-Fernandez, C. and Montero-Campillo, M. M. and Mo, O. and Cuadrado, I.}, title = {Ferrocene and Silicon-Containing Oxathiacrown Macrocycles and Linear Oligo-Oxathioethers Obtained via Thiol-Ene Chemistry of a Redox-Active Bifunctional Vinyldisiloxane}, journal = {Macromolecules}, volume = {48}, number = {19}, pages = {6955-6969}, note = {ISI Document Delivery No.: CT6KI Times Cited: 0 Cited Reference Count: 93 Bruna, Sonia Martinez-Montero, Ignacio Gonzalez-Vadillo, Ana Ma Martin-Fernandez, Carlos Merced Montero-Campillo, M. Mo, Otilia Cuadrado, Isabel Spanish Ministerio de Economia y Competitividad (MINECO) [CTQ2012-30728, CTQ2012-35513-C02-01, CTQ2013-43698]; Comunidad Autonoma de Madrid [FOTO-CARBON-CM S2013/MIT-2841] The manuscript is dedicated to Prof. Vicente Fernandez Herrero on the occasion of his 70th birthday. We gratefully acknowledge the financial support provided by the Spanish Ministerio de Economia y Competitividad (MINECO) projects CTQ2012-30728, CTQ2012-35513-C02-01, and CTQ2013-43698. P. C. Martin-Fernandez, M. M. Montero-Campillo, and O. Mo thank the STSM COST Action CM1204 and the Project FOTO-CARBON-CM S2013/MIT-2841 of the Comunidad Autonoma de Madrid. Computational time at Centro de Computacion Cientifica (CCC) of Universidad Autonoma de Madrid is also acknowledged. Amer chemical soc Washington}, abstract = {The application of 1,3-divinyl-1,3-dimethyl-1,3-diferrocenyldisiloxane [(CH2=CH)FcMeSi](2)O (1) as an efficient electroactive vinylsilane precursor for thiol-ene radical reactions is described. In order to determine if steric or electronic limitations due to the redox-active metallocene moiety might affect the bis(hydrothiolation) of the bifunctional vinylsilane, a model reaction was initially performed between 1 and 2-mercaptoethanol, resulting in the formation of the newly sulfur-containing carbosiloxane 2 in excellent yield. The bis(thiol-ene) reaction of 1 was successfully extended to 2,2'-(ethylenedioxy)diethanethiol, affording a series of novel precisely defined, redox-active oxathiacrown macrocycles (3 and 4(n)) and sulfur-bearing linear oligo-carbosiloxanes (5(n) and 6(n)) with a backbone in which the -S(CH2)(2)-O(CH2)(2)O-(CH2)(2)S- chain and the -Si-O-Si- bond, bearing pendant ferrocenes, are alternately linked by ethylene bridges. These reactions have been initiated either thermally (in toluene solution with AIBN) or by UV light irradiation in THF in the presence of 2,2-dimethoxy-2-phenylacetophenone (DMPA) as photoinitiator, even though UV photoinitiated thiol-ene reactions were found to be the most efficient hydrothiolations. All newly silicon-containing oxathioether-based ferrocenyl compounds 2-6(n) have been thoroughly characterized using a combination of elemental analysis, multinuclear NMR spectroscopy, FT-IR, and MALDI-TOF mass spectrometry to establish their chemical structures and chain-end functionalities. The electrochemical behavior of 2-6(n) has been examined by cyclic and square wave voltammetries, in dichloromethane solution using [PF6](-) and [B(C6F5)(4)](-) as supporting electrolyte anions of different coordinating ability. The sulfur-rich cyclic and linear oligomers 4(n)-6(n) exhibit excellent chemisorption properties and spontaneously form robustly adsorbed electroactive films onto Au or Pt electrode surfaces. The cation complexation ability of diferrocenyl silaoxathiacrown ether 3 has been studied using electrochemical and H-1 NMR spectroscopic techniques. The voltammetric behavior of receptor 3 has proved to be very sensitive to the presence of Hg2+ cation. The ability of macrocycle 3 to bind Hg2+ has also been investigated through electronic structure calculations, being the interaction between the cation and one of the cyclopentadienyl rings the responsible of the different behavior of both redox-active centers.}, ISSN = {0024-9297}, DOI = {10.1021/acs.macromol.5b01683}, URL = {://WOS:000362921500022}, year = {2015}, type= {Article}, } - H. Zhang, Y. Miyamoto, X. L. Cheng, and A. Rubio, “Optical field terahertz amplitude modulation by graphene nanoribbons,” Nanoscale, vol. 7, iss. 45, pp. 19012-19017, 2015.
[Bibtex]@article{7.394 , author = {Zhang, H. and Miyamoto, Y. and Cheng, X. L. and Rubio, A.}, title = {Optical field terahertz amplitude modulation by graphene nanoribbons}, journal = {Nanoscale}, volume = {7}, number = {45}, pages = {19012-19017}, note = {ISI Document Delivery No.: CW2VZ Times Cited: 0 Cited Reference Count: 35 Zhang, Hong Miyamoto, Yoshiyuki Cheng, Xinlu Rubio, Angel National Natural Science Foundation of China [11474207, 11374217]; MEXT, Grant-in-Aid for Scientific Research on Innovative Areas "Science of Atomic Layers (SATL)", Japan; Research organization of Information Science and Technology (RIST) at Tokyo; European Research Council Advanced Grant DYNamo [ERC-2010-AdG-267374]; Spanish Grant [FIS2013-46159-C3-1P]; Grupos Consolidados UPV/EHU del Gobierno Vasco [IT578-13]; COST Actions [CM1204, MP1306] The calculations in this study were performed using the Parallel Computing System at AIST and the High-Performance Computing System of the Cybermedia Center in Osaka University. HZ and XLC acknowledge financial support from the National Natural Science Foundation of China (Grant No. 11474207 and Grant No. 11374217). YM acknowledges the fund from MEXT, Grant-in-Aid for Scientific Research on Innovative Areas "Science of Atomic Layers (SATL)", Japan, and the support from Research organization of Information Science and Technology (RIST) at Tokyo. AR acknowledges financial support from the European Research Council Advanced Grant DYNamo (ERC-2010-AdG-267374), Spanish Grant (FIS2013-46159-C3-1P), Grupos Consolidados UPV/EHU del Gobierno Vasco (IT578-13) and COST Actions CM1204 (XLIC) and MP1306 (EUSpec). Royal soc chemistry Cambridge}, abstract = {In this study, first-principles time-dependent density functional theory calculations were used to demonstrate the possibility to modulate the amplitude of the optical electric field (E-field) near a semiconducting graphene nanoribbon. A significant enhancement of the optical E-field was observed 3.34 angstrom above the graphene nanoribbon sheet, with an amplitude modulation of approximately 100 fs, which corresponds to a frequency of 10 THz. In general, a six-fold E-field enhancement could be obtained, which means that the power of the obtained THz is about 36 times that of incident UV light. We suggest the use of semiconducting graphene nanoribbons for converting visible and UV light into a THz signal.}, ISSN = {2040-3364}, DOI = {10.1039/c5nr05889a}, URL = {://WOS:000364852500024}, year = {2015}, type= {Article}, } - J. I. Urgel, B. Cirera, Y. Wang, W. Auwarter, R. Otero, J. M. Gallego, M. Alcami, S. Klyatskaya, M. Ruben, F. Martin, R. Miranda, D. Ecija, and J. V. Barth, “Surface-Supported Robust 2D Lanthanide-Carboxylate Coordination Networks,” Small, vol. 11, iss. 47, pp. 6358-6364, 2015.
[Bibtex]@article{8.368, author = {Urgel, J. I. and Cirera, B. and Wang, Y. and Auwarter, W. and Otero, R. and Gallego, J. M. and Alcami, M. and Klyatskaya, S. and Ruben, M. and Martin, F. and Miranda, R. and Ecija, D. and Barth, J. V.}, title = {Surface-Supported Robust 2D Lanthanide-Carboxylate Coordination Networks}, journal = {Small}, volume = {11}, number = {47}, pages = {6358-6364}, note = {ISI Document Delivery No.: DA6LQ Times Cited: 0 Cited Reference Count: 63 Urgel, Jose I. Cirera, Borja Wang, Yang Auwaerter, Willi Otero, Roberto Gallego, Jose M. Alcami, Manuel Klyatskaya, Svetlana Ruben, Mario Martin, Fernando Miranda, Rodolfo Ecija, David Barth, Johannes V. European Research Council Advanced Grant MolArt [247299]; Munich Center for Advanced Photonics (MAP); Technische Universitat Munchen-Institute for Advanced Study - German Research Foundation (DFG) via the German Excellence Initiative; Comunidad Autonoma de Madrid (CAM) [S2013/MIT-3007]; European Marie Curie Program COFUND project [291803]; Spanish MINECO project [RYC-2012-11133]; Spanish MICINN projects [FIS2013-42002-R, CTQ2013-43698-P]; CAM project NANOFRONTMAG-CM [S2013/MIT-2850]; European COST Action XLIC [CM1204]; DFG via a Heisenberg professorship J. I. Urgel and B. Cirera contributed equally to this work. Work was supported by the European Research Council Advanced Grant MolArt (Grant No. 247299), the Munich Center for Advanced Photonics (MAP), the Technische Universitat Munchen-Institute for Advanced Study, funded by the German Research Foundation (DFG) via the German Excellence Initiative, and by the Comunidad Autonoma de Madrid (CAM) through project No. S2013/MIT-3007 (MAD2D). D.E. thanks funding through the European Marie Curie Program COFUND project No. 291803 (AMARAOUT II) and the Spanish MINECO project RYC-2012-11133. The authors acknowledge allocation of computer time at the Centro de Computacion Cientifica at the Universidad Autonoma de Madrid (CCC-UAM). Y.W., M.A., F.M. thank support by the Spanish MICINN projects FIS2013-42002-R and CTQ2013-43698-P, the CAM project NANOFRONTMAG-CM ref. S2013/MIT-2850, and the European COST Action CM1204 XLIC. W. A. acknowledges funding by the DFG via a Heisenberg professorship. Wiley-v c h verlag gmbh Weinheim}, abstract = {Lanthanide-based metal-organic compounds and architectures are promising systems for sensing, heterogeneous catalysis, photoluminescence, and magnetism. Herein, the fabrication of interfacial 2D lanthanide-carboxylate networks is introduced. This study combines low- and variable-temperature scanning tunneling microscopy (STM) and X-ray photoemission spectroscopy (XPS) experiments, and density functional theory (DFT) calculations addressing their design and electronic properties. The bonding of ditopic linear linkers to Gd centers on a Cu(111) surface gives rise to extended nanoporous grids, comprising mononuclear nodes featuring eightfold lateral coordination. XPS and DFT elucidate the nature of the bond, indicating ionic characteristics, which is also manifest in appreciable thermal stability. This study introduces a new generation of robust low-dimensional metallosupramolecular systems incorporating the functionalities of the f-block elements.}, ISSN = {1613-6810}, DOI = {10.1002/smll.201502761}, URL = {://WOS:000367916600014}, year = {2015}, type= {Article}, } - E. Antonsson, M. Patanen, C. Nicolas, J. J. Neville, S. Benkoula, A. Goel, and C. Miron, “Complete Bromide Surface Segregation in Mixed NaCl/NaBr Aerosols Grown from Droplets,” Physical Review X, vol. 5, iss. 1, 2015.
[Bibtex]@article{9.0, author = {Antonsson, E. and Patanen, M. and Nicolas, C. and Neville, J. J. and Benkoula, S. and Goel, A. and Miron, C.}, title = {Complete Bromide Surface Segregation in Mixed NaCl/NaBr Aerosols Grown from Droplets}, journal = {Physical Review X}, volume = {5}, number = {1}, note = {ISI Document Delivery No.: CC6UO Times Cited: 0 Cited Reference Count: 46 Antonsson, Egill Patanen, Minna Nicolas, Christophe Neville, John J. Benkoula, Safia Goel, Alok Miron, Catalin Agence Nationale de la Recherche (ANR) [ANR-07-NANO-0031] The experiments have been performed at the PLEIADES beam line at the SOLEIL Synchrotron, France (Proposal No 20131289). We thank E. Robert for technical assistance, and the SOLEIL staff for stable operation of the equipment and storage ring during the experiments. Professor E. Ruhl (FU, Berlin) is warmly acknowledged for inspiring discussions. The aerosol generation and focusing instrumentation used for this work has been funded by the Agence Nationale de la Recherche (ANR) under Grant No. ANR-07-NANO-0031 (Nano-PLEIADES). The authors acknowledge the European COST action CM1204-XUV/X-ray light and fast ions for ultrafast chemistry (XLIC). Amer physical soc College pk}, abstract = {Sea-salt aerosols are a source of atmospheric bromine responsible for ozone depletion. The availability of bromine from sea-salt aerosols to heterogeneous phase chemical reactions is determined by its local concentration at the aerosol surface. We report here complete surface segregation of bromine in mixed NaCl/NaBr aerosols grown by drying droplets, thus mimicking the atmospheric process by which solid sea-salt aerosols are generated. For d = 70 nm solid aerosols, complete surface segregation is observed for solution Br/Cl ratios below 2%. These findings set a size-dependent upper limit on the bromine surface enrichment that can be reached in solid salt aerosols grown from sea-water droplets in the atmosphere.}, ISSN = {2160-3308}, DOI = {10.1103/PhysRevX.5.011025}, URL = {://WOS:000350504700001}, year = {2015}, type= {Article}, } - H. Sun, D. J. Mowbray, A. Migani, J. Zhao, H. Petek, and A. Rubio, “Comparing Quasiparticle H2O Level Alignment on Anatase and Rutile TiO2,” Acs Catalysis, vol. 5, iss. 7, pp. 4242-4254, 2015.
[Bibtex]@article{9.3, author = {Sun, H. and Mowbray, D. J. and Migani, A. and Zhao, J. and Petek, H. and Rubio, A.}, title = {Comparing Quasiparticle H2O Level Alignment on Anatase and Rutile TiO2}, journal = {Acs Catalysis}, volume = {5}, number = {7}, pages = {4242-4254}, note = {ISI Document Delivery No.: CM4AO Times Cited: 1 Cited Reference Count: 102 Sun, Huijuan Mowbray, Duncan J. Migani, Annapaola Zhao, Jin Petek, Hrvoje Rubio, Angel China Scholarship Council (CSC); European Project DYNamo [ERC-2010-AdG-267374]; European Project CRONOS [280879-2 CRONOS CP-FP7]; European Project Cost Action [CM1204, MP1306]; Generalitat de Catalunya [2014SGR301, XRQTC]; Grupos Consolidados UPV/EHU del Gobierno Vasco [IT-578-13]; NSFC [21003113, 21121003]; MOST [2011CB921404]; Chinese Academy of Sciences; NSF [CHE-1213189]; [FIS2012-37549-C05-02]; [FIS2013-46159-C3-1-P]; [PIB2010US-00652]; [RYC-2011-09582]; [JCI-2010-08156] We acknowledge financial support from the China Scholarship Council (CSC), the European Projects DYNamo (ERC-2010-AdG-267374), CRONOS (280879-2 CRONOS CP-FP7), Cost Actions CM1204 (XLIC), and MP1306 (EuSpec); Spanish Grants (FIS2012-37549-C05-02, FIS2013-46159-C3-1-P, PIB2010US-00652, RYC-2011-09582, JCI-2010-08156); Generalitat de Catalunya (2014SGR301, XRQTC); Grupos Consolidados UPV/EHU del Gobierno Vasco (IT-578-13); NSFC (21003113 and 21121003); MOST (2011CB921404); the Chinese Academy of Sciences President's International Fellowship; NSF Grant CHE-1213189; and computational time from the Shanghai Supercomputing Center, BSC Red Espanola de Supercomputacion, and EMSL at PNNL by the DOE. Amer chemical soc Washington}, abstract = {Knowledge of the alignment of molecular frontier levels in the ground state can be used to predict the photocatalytic activity of an interface. The position of the adsorbate's highest occupied molecular orbital (HOMO) levels relative to the substrate's valence band maximum (VBM) in the interface describes the favorability of photogenerated hole transfer from the VBM to the adsorbed molecule. This is a key quantity for assessing and comparing H2O photooxidation activities on two prototypical photocatalytic TiO2 surfaces: anatase (A)-TiO2(101) and rutile (R)-TiO2(110). Using the projected density of states (DOS) from state-of-the-art quasiparticle (QP) G(0)W(0) calculations, we assess the relative photocatalytic activity of intact and dissociated H2O on coordinately unsaturated (Ti-cus) sites of idealized stoichiometric A-TiO2(101)/R-TiO2(110) and bridging O vacancies (O-br(vac)) of defective A-TiO2-x(101)/R-TiO2-x(110) surfaces (x = 1/4, 1/8) for various coverages. Such a many-body treatment is necessary to correctly describe the anisotropic screening of electron electron interactions at a photocatalytic interface and, hence, obtain accurate interfacial level alignments. The more favorable ground state HOMO level alignment for A-TiO2(101) may explain why the anatase polymorph shows higher photocatalytic activities than the rutile polymorph. Our results indicate that (1) hole trapping is more favored on A-TiO2(101) than R-TiO2(110) and (2) HO@Ti-cus is more photocatalytically active than intact H2O@Ti-cus.}, ISSN = {2155-5435}, DOI = {10.1021/acscatal.5b00529}, URL = {://WOS:000357626800040}, year = {2015}, type= {Article}, }
2014
- A. Martin-Somer, M. M. Montero-Campillo, O. Mo, M. Yanez, I. Alkorta, and J. Elguero, “Some Interesting Features of Non-Covalent Interactions,” Croatica Chemica Acta, vol. 87, iss. 4, pp. 291-306, 2014.
[Bibtex]@article{0.73, author = {Martin-Somer, A. and Montero-Campillo, M. M. and Mo, O. and Yanez, M. and Alkorta, I. and Elguero, J.}, title = {Some Interesting Features of Non-Covalent Interactions}, journal = {Croatica Chemica Acta}, volume = {87}, number = {4}, pages = {291-306}, note = {ISI Document Delivery No.: AZ7QY Times Cited: 0 Cited Reference Count: 58 Martin-Somer, Ana Merced Montero-Campillo, M. Mo, Otilia Yanez, Manuel Alkorta, Ibon Elguero, Jose Ministerio de Economia y Competitividad [CTQ2012-35513-C02]; Project MADRISOLAR2 of the Comunidad Autonoma de Madrid [S2009PPQ/1533]; Consolider on Molecular Nanoscience [CSC2007-00010]; CMST COST Action [CM1204]; Ministerio de Economia y Competitividad of Spain This work has been partially supported by the Ministerio de Economia y Competitividad (Project No. CTQ2012-35513-C02), the Project MADRISOLAR2, Ref.: S2009PPQ/1533 of the Comunidad Autonoma de Madrid, by Consolider on Molecular Nanoscience CSC2007-00010, and by the CMST COST Action CM1204. AMS acknowledges a FPI contract from the Ministerio de Economia y Competitividad of Spain. A generous allocation of computing time at the CTI (CSIC) and at the CCC of the UAM is also acknowledged. Croatian chemical soc Zagreb}, abstract = {Interactions between closed-shell systems exhibit some common features, four of which are particularly strong for beryllium bonds: geometrical distortion, cooperativity, changes in intrinsic reactivity and changes in the magnetic properties of the interacting subunits, which reflect the perturbations of their electron densities through polarization effects. Structural changes lead to interaction energies that can only be adequately accounted for when the effects of the distortion on the intrinsic reactivity of the system, and not only its deformation energy, are taken into consideration. Self-assembling of ditopic systems may lead to n-mers stabilized by strong cooperative effects. Chemical shifts and coupling constants also reflect the perturbations of the electron density and accordingly cooperative effects. These four features are common to any interaction involving two closed-shell systems, one acting as Lewis acid and the other as Lewis base, and the only difference between the nature of the interactions is quantitative.}, ISSN = {0011-1643}, URL = {://WOS:000348414100004}, year = {2014}, type= {Article}, } - E. Bene and M. C. Bacchus-Montabonel, “Theoretical study of charge exchange dynamics in He+ + NO collisions,” European Physical Journal D, vol. 68, iss. 6, 2014.
[Bibtex]@article{1.22, author = {Bene, E. and Bacchus-Montabonel, M. C.}, title = {Theoretical study of charge exchange dynamics in He+ + NO collisions}, journal = {European Physical Journal D}, volume = {68}, number = {6}, note = {ISI Document Delivery No.: AK9RR Times Cited: 0 Cited Reference Count: 49 Bene, Erika Bacchus-Montabonel, Marie-Christine Hungarian National Science Foundation OTKA [K109440]; COST actions [MP1002 Nano-IBCT, CM0805 Chemical Cosmos, CM1204 XLIC] Support from the Hungarian National Science Foundation OTKA (Project No. K109440) is gratefully acknowledged. We acknowledge support from the COST actions MP1002 Nano-IBCT, CM0805 Chemical Cosmos and CM1204 XLIC. Springer New york}, abstract = {We investigate the charge transfer mechanism in the collisions of helium ions on nitric oxide using a molecular description framework with consideration of the orientation of the projectile toward the target. The anisotropy of the collision process has been analysed in detail in connection with the non-adiabatic interactions around avoided crossings. Potential energy curves, radial and rotational coupling matrix elements have been determined by means of ab initio quantum chemical methods. The collision dynamics is performed in the [1-25] keV collision energy range using a semiclassical approach, and the total electron transfer cross sections are analysed with regard to available experimental data.}, ISSN = {1434-6060}, DOI = {10.1140/epjd/e2014-50042-6}, URL = {://WOS:000338764900007}, year = {2014}, type= {Article}, } - Y. Mardoukhi and E. Rasanen, “Optimal control of charge with local gates in quantum-dot lattices,” European Physical Journal B, vol. 87, iss. 6, 2014.
[Bibtex]@article{1.35, author = {Mardoukhi, Y. and Rasanen, E.}, title = {Optimal control of charge with local gates in quantum-dot lattices}, journal = {European Physical Journal B}, volume = {87}, number = {6}, note = {ISI Document Delivery No.: AK3OD Times Cited: 0 Cited Reference Count: 33 Mardoukhi, Yousof Rasanen, Esa European Community [280879]; Academy of Finland; COST Action [CM1204 XLIC] We are grateful to Tapio Niemi, Mircea Guina, and Andreas Schramm for useful discussions. The work was supported by the European Community's FP7 through the CRONOS project, grant agreement No. 280879, the Academy of Finland, and COST Action CM1204 XLIC. CSC Scientific Computing Ltd. is acknowledged for computational resources. Springer New york}, abstract = {Semiconductor quantum dots are among the leading candidates for next-generation nanoscale devices due to their tunable size, shape, and low energy consumption. Here we apply quantum optimal control theory to coherently manipulate the single-electron charge distribution in quantum-dot lattices of various sizes. In particular, we show that to control the charge distribution it is sufficient to optimize the gate voltage acting on a single quantum dot in the lattice. We generally find yields around 99% in the picosecond time scale when using realistic models for the quantum-dot lattices on a real-space grid. We analyze and discuss both the limitations of the model regarding the gate parameters as well as the potential of the scheme for applications as quantum-dot cellular automata.}, ISSN = {1434-6028}, DOI = {10.1140/epjb/e2014-50224-0}, URL = {://WOS:000338333100002}, year = {2014}, type= {Article}, } - P. Decleva, A. Ponzi, and I. Santizo, “Interference and diffraction in photoelectron spectra,” Journal of Electron Spectroscopy and Related Phenomena, vol. 195, pp. 307-312, 2014.
[Bibtex]@article{1.44, author = {Decleva, P. and Ponzi, A. and Santizo, I.}, title = {Interference and diffraction in photoelectron spectra}, journal = {Journal of Electron Spectroscopy and Related Phenomena}, volume = {195}, pages = {307-312}, note = {ISI Document Delivery No.: AQ5TZ Times Cited: 0 Cited Reference Count: 21 Decleva, P. Ponzi, A. Santizo, I. European grant MC-ITN CORINF; European COST Action [CM0702, CM1204] Financial support from PRIN 2009 grant and computer time from CINECA, Italy, the European grant MC-ITN CORINF, and the European COST Actions CM0702 and CM1204 are gratefully acknowledged. Elsevier science bv Amsterdam}, abstract = {Theoretical calculations are employed to disentangle the effect due to coherent emission from equivalent centres and diffraction from neighbouring inequivalent atoms in core and valence photoelectron spectra. The molecules investigated are mono and disubstituted fluoro and iodo acetylenes, compared to the simple acetylene system. The two effects appear well separated and additive in the core region, with diffraction giving oscillations of smaller amplitude, shorter period, and more strongly damped. Their interplay is more complex in the valence region giving rise to irregular patterns which, although rich in information, are more difficult to analyze. It is shown that the use of an external standard molecule can be profitably used to reveal diffraction patterns in the case where no internal ratio is available. (C) 2014 Elsevier B.V. All rights reserved.}, ISSN = {0368-2048}, DOI = {10.1016/j.elspec.2013.12.008}, URL = {://WOS:000342872800045}, year = {2014}, type= {Article}, } - F. F. de Carvalho, M. E. F. Bouduban, B. F. E. Curchod, and I. Tavernelli, “Nonadiabatic Molecular Dynamics Based on Trajectories,” Entropy, vol. 16, iss. 1, pp. 62-85, 2014.
[Bibtex]@article{1.5, author = {de Carvalho, F. F. and Bouduban, M. E. F. and Curchod, B. F. E. and Tavernelli, I.}, title = {Nonadiabatic Molecular Dynamics Based on Trajectories}, journal = {Entropy}, volume = {16}, number = {1}, pages = {62-85}, note = {ISI Document Delivery No.: 298RA Times Cited: 2 Cited Reference Count: 73 de Carvalho, Felipe Franco Bouduban, Marine E. F. Curchod, Basile F. E. Tavernelli, Ivano COSTactions [CM0702, CM1204]; Swiss National Science Foundation [200021-137717, 200021-146396] We are grateful to Jiri Vanicek and Tomas Zimmermann for providing us a version of their exact propagation code. COSTactions CM0702 and CM1204 and Swiss National Science Foundation grants 200021-137717 and 200021-146396 are acknowledged for funding and support. Mdpi ag Basel}, abstract = {Performing molecular dynamics in electronically excited states requires the inclusion of nonadiabatic effects to properly describe phenomena beyond the Born-Oppenheimer approximation. This article provides a survey of selected nonadiabatic methods based on quantum or classical trajectories. Among these techniques, trajectory surface hopping constitutes an interesting compromise between accuracy and efficiency for the simulation of medium-to large-scale molecular systems. This approach is, however, based on non-rigorous approximations that could compromise, in some cases, the correct description of the nonadiabatic effects under consideration and hamper a systematic improvement of the theory. With the help of an in principle exact description of nonadiabatic dynamics based on Bohmian quantum trajectories, we will investigate the origin of the main approximations in trajectory surface hopping and illustrate some of the limits of this approach by means of a few simple examples.}, ISSN = {1099-4300}, DOI = {10.3390/e16010062}, URL = {://WOS:000330340800004}, year = {2014}, type= {Review}, } - M. Hurtado, O. Mo, M. Yanez, B. Herrera, and A. Lamsabhi, “New insights into the gas-phase unimolecular fragmentations of Cysteine-Ca (2+) complexes,” Computational and Theoretical Chemistry, vol. 1047, pp. 38-46, 2014.
[Bibtex]@article{1.55, author = {Hurtado, M. and Mo, O. and Yanez, M. and Herrera, B. and Lamsabhi, A.}, title = {New insights into the gas-phase unimolecular fragmentations of Cysteine-Ca (2+) complexes}, journal = {Computational and Theoretical Chemistry}, volume = {1047}, pages = {38-46}, note = {ISI Document Delivery No.: AR1LX Times Cited: 0 Cited Reference Count: 39 Hurtado, Marcela Mo, Otilia Yanez, Manuel Herrera, Barbara Lamsabhi, Al Mokhtar Ministerio de Economia y Competitividad of Spain [CTQ2012-35513-C02-01]; CMST COST Action [CM1204]; Comunidad Autonoma de Madrid [S2009PPQ/1533]; FONDECYT [1120093]; ICM of Chile [120082] This work has been partially supported by the Ministerio de Economia y Competitividad of Spain (Project No. CTQ2012-35513-C02-01), by the CMST COST Action CM1204, and by the Project MADRISOLAR2, Ref.: S2009PPQ/1533 of the Comunidad Autonoma de Madrid and by FONDECYT 1120093 y el ICM No 120082 of Chile. Computational time at Centro de Computacion Cientifica (CCC) of Universidad Autonoma de Madrid is also acknowledged. MH wishes to dedicate this paper to the memory of Prof. Julio Guillermo Contreras Koder. Elsevier science bv Amsterdam}, abstract = {The dominant fragmentation processes in the gas phase of the doubly-charged complexes formed by the association of Ca2+ to cysteine, namely the loss of ammonia and the formation of ammonium ion, have been analyzed in detail in terms of the reaction force profiles, the chemical potential and the reaction electronic flux (REF) calculated at the B3LYP/6-311+G(d,p) level of theory. These analyses show that the investigated ammonia-loss processes can be classified as elementary reactions, whereas the Coulomb explosions yielding NH4+ + [CaC3H3O2S](+) include, at least two elementary steps. The variations of the chemical potential and in particular of the REF permits to identify very easily the subtle differences that exist between processes, such as the ammonia-loss ones which are apparently equal. The bond breaking and the bond formation processes can be followed through the evolution of the corresponding internuclear distances along the reaction coordinate; but the most precise information on where the bond formation or the bond fissions are complete is readily obtained by examining the derivatives of the corresponding bond orders along the reaction coordinate. (C) 2014 Elsevier B.V. All rights reserved.}, ISSN = {2210-271X}, DOI = {10.1016/j.comptc.2014.08.015}, URL = {://WOS:000343347800006}, year = {2014}, type= {Article}, } - M. A. H. du Penhoat, P. Lopez-Tarifa, K. K. Ghose, Y. Jeanvoine, M. P. Gaigeot, R. Vuilleumier, M. F. Politis, and M. C. Bacchus-Montabonel, “Modeling proton-induced damage on 2-deoxy-D-ribose. Conformational analysis,” Journal of Molecular Modeling, vol. 20, iss. 5, 2014.
[Bibtex]@article{1.74, author = {du Penhoat, M. A. H. and Lopez-Tarifa, P. and Ghose, K. K. and Jeanvoine, Y. and Gaigeot, M. P. and Vuilleumier, R. and Politis, M. F. and Bacchus-Montabonel, M. C.}, title = {Modeling proton-induced damage on 2-deoxy-D-ribose. Conformational analysis}, journal = {Journal of Molecular Modeling}, volume = {20}, number = {5}, note = {ISI Document Delivery No.: AH7IJ Times Cited: 0 Cited Reference Count: 47 du Penhoat, M. A. Herve Lopez-Tarifa, P. Ghose, K. K. Jeanvoine, Y. Gaigeot, M. P. Vuilleumier, R. Politis, M. F. Bacchus-Montabonel, M. C. HPC resources of Centre de Calcul Recherche et Technologie (CCRT)/Centre Informatique National de l'Enseignement Superieur (CINES)/Institut du Developpement et des Ressources en Informatique Scientifique (IDRIS) [2013-[081566], 2013-[085014]]; European Cooperation in Science and Technology (COST) actions [MP1002] We thank J.Y. Salpin for helpful discussion on sugar conformations. We acknowledge support from the HPC resources of Centre de Calcul Recherche et Technologie (CCRT)/Centre Informatique National de l'Enseignement Superieur (CINES)/Institut du Developpement et des Ressources en Informatique Scientifique (IDRIS) under the allocations 2013-[081566] and 2013-[085014] made by GENCI [Grand Equipement National de Calcul Intensif] as well as from the European Cooperation in Science and Technology (COST) actions MP1002 nano Ion Beam Cancer Therapy (nano-IBCT), CM0805 Chemical Cosmos and CM1204 XUV/X-ray Light and fast Ions for ultrafast Chemistry (XLIC). Springer New york}, abstract = {Modeling proton-induced damage in biological systems, in particular in DNA building blocks, is of major concern in studies on cancer proton therapy. This is indeed an extremely complex process and analysis of the mechanism at the molecular level is of crucial interest. Such collision reactions of protons on biological targets induce different reactions: excitation and ionization of the biomolecule, fragmentation of the ionized species, and charge transfer from the projectile ion toward the biomolecular target. In order to have an insight into such mechanisms, we have performed a theoretical approach of two of the most important steps, the fragmentation and the charge transfer processes. For that purpose, we have considered collision of protons with isolated 2-deoxy-D-ribose by means of ab-initio molecular dynamics and quantum chemistry molecular methods. The conformation of the sugar moiety has been analyzed and appears to induce important effects, in particular different fragmentation patterns have been pointed out with regard to the conformation, and significant variations of the charge transfer cross sections have been exhibited.}, ISSN = {1610-2940}, DOI = {10.1007/s00894-014-2221-9}, URL = {://WOS:000336306200016}, year = {2014}, type= {Article}, } - F. Aguilar-Galindo, M. M. Montero-Campillo, M. Yanez, and O. Mo, “On the stability of Pb(Proline) (2+) complexes. Reconciling theory with experiment,” Chemical Physics Letters, vol. 598, pp. 91-95, 2014.
[Bibtex]@article{1.9, author = {Aguilar-Galindo, F. and Montero-Campillo, M. M. and Yanez, M. and Mo, O.}, title = {On the stability of Pb(Proline) (2+) complexes. Reconciling theory with experiment}, journal = {Chemical Physics Letters}, volume = {598}, pages = {91-95}, note = {ISI Document Delivery No.: AE9AF Times Cited: 1 Cited Reference Count: 50 Aguilar-Galindo, Fernando Montero-Campillo, M. Merced Yanez, Manuel Mo, Otilia Ministerio de Economia y Competitividad [CTQ2012-35513-C02-01]; CMST COST Action [CM1204]; Project MADRISOLAR2 of the Comunidad Autonoma de Madrid [S2009PPQ/1533]; Consolider on Molecular Nanoscience [CSC2007-00010]; Ministerio de Educacion, Cultura y Deporte; MADRIDSOLAR2 Project This work has been partially supported by the Ministerio de Economia y Competitividad (Project No. CTQ2012-35513-C02-01), by the CMST COST Action CM1204, by the Project MADRISOLAR2, Ref.: S2009PPQ/1533 of the Comunidad Autonoma de Madrid, and by Consolider on Molecular Nanoscience CSC2007-00010. F. A.-G. thanks Ministerio de Educacion, Cultura y Deporte for his undergraduate Collaboration Research Grant. M. M. M.-C. acknowledges financial support from the MADRIDSOLAR2 Project. Computing time at Centro de Computacion Cientifica of the Universidad Autonoma de Madrid is also acknowledged. Elsevier science bv Amsterdam}, abstract = {Salt-bridge and canonical charge solvated complexes of neutral proline (Pro) and Pb(II), [Pb(Pro)](2+), are discussed for the first time. Although thermochemically stable with respect to their corresponding deprotonated forms [Pb(Pro-H)](+), the dicationic complexes are not observed experimentally. Indeed, for the deprotonated complexes a disagreement between IRMPD results and theoretical calculations was reported. We perform an exhaustive DFT assessment to correctly predict the experimental findings, and to rationalize why [Pb(Pro)](2+) complexes are not observed. The deprotonation is likely to occur through a highly exergonic proton transfer between [Pb(Pro)](2+) and a water molecule resulting in the observed [Pb(Pro-H)](+) singly charged ion. (C) 2014 Elsevier B.V. All rights reserved.}, ISSN = {0009-2614}, DOI = {10.1016/j.cplett.2014.03.006}, URL = {://WOS:000334294900018}, year = {2014}, type= {Article}, } - M. Gatchell, M. H. Stockett, P. Rousseau, T. Chen, K. Kulyk, H. T. Schmidt, J. Y. Chesnel, A. Domaracka, A. Mery, S. Maclot, L. Adoui, K. Stochkel, P. Hvelplund, Y. Wang, M. Alcami, B. A. Huber, F. Martin, H. Zettergren, and H. Cederquist, “Non-statistical fragmentation of PAHs and fullerenes in collisions with atoms,” International Journal of Mass Spectrometry, vol. 365, pp. 260-265, 2014.
[Bibtex]@article{1.97, author = {Gatchell, M. and Stockett, M. H. and Rousseau, P. and Chen, T. and Kulyk, K. and Schmidt, H. T. and Chesnel, J. Y. and Domaracka, A. and Mery, A. and Maclot, S. and Adoui, L. and Stochkel, K. and Hvelplund, P. and Wang, Y. and Alcami, M. and Huber, B. A. and Martin, F. and Zettergren, H. and Cederquist, H.}, title = {Non-statistical fragmentation of PAHs and fullerenes in collisions with atoms}, journal = {International Journal of Mass Spectrometry}, volume = {365}, pages = {260-265}, note = {ISI Document Delivery No.: AK7QG Times Cited: 4 Cited Reference Count: 42 Gatchell, M. Stockett, M. H. Rousseau, P. Chen, T. Kulyk, K. Schmidt, H. T. Chesnel, J. Y. Domaracka, A. Mery, A. Maclot, S. Adoui, L. Stochkel, K. Hvelplund, P. Wang, Y. Alcami, M. Huber, B. A. Martin, F. Zettergren, H. Cederquist, H. Swedish Research Council [621-2012-3662, 621-2012-3660, 621-2011-4047]; MICINN [FIS2010-15127, CTQ2010-17006, CSD2007-00010]; CAM [S2009/MAT1726]; CNRS [PICS-05356] This work was supported by the Swedish Research Council (Contract Nos. 621-2012-3662, 621-2012-3660, and 621-2011-4047). We acknowledge the COST action CM1204 "XUV/X-ray light and fast ions for ultrafast chemistry (XLIC)" and computer time from CCC UAM and BSC Mare Nostrum. Work partially supported by Project Nos. FIS2010-15127, CTQ2010-17006, CSD2007-00010 (MICINN), S2009/MAT1726 (CAM), and the CNRS PICS-05356. Elsevier science bv Amsterdam Si}, abstract = {Non-statistical fragmentation processes may be important when Polycyclic Aromatic Hydrocarbon molecules (PAHs), fullerenes, or other large complex molecules collide with atoms and atomic ions. For collisions with hydrogen or helium this occurs for center-of-mass energies between a few tens to a few hundreds of electron volts and typically results in losses of single atoms. In such processes one forms much more reactive fragments than in statistical fragmentation, which instead are dominated by losses of C-2- or C2H2-molecules (H-atoms) from fullerenes and PAHs, respectively. An enhanced reactivity has recently been demonstrated for van der Waals clusters of C-60 molecules where prompt knockouts of single C-atoms from one of the fullerenes yield highly reactive C-59(+) fragments, which easily form covalent bonds with a C-60 molecule inside the clusters. (C) 2013 Elsevier B.V. All rights reserved.}, ISSN = {1387-3806}, DOI = {10.1016/j.ijms.2013.12.013}, URL = {://WOS:000338622200042}, year = {2014}, type= {Article}, } - C. Miron, Q. Miao, C. Nicolas, J. D. Bozek, W. Andralojc, M. Patanen, G. Simoes, O. Travnikova, H. Agren, and F. Gel’mukhanov, “Site-selective photoemission from delocalized valence shells induced by molecular rotation,” Nature Communications, vol. 5, 2014.
[Bibtex]@article{11.5, author = {Miron, C. and Miao, Q. and Nicolas, C. and Bozek, J. D. and Andralojc, W. and Patanen, M. and Simoes, G. and Travnikova, O. and Agren, H. and Gel'mukhanov, F.}, title = {Site-selective photoemission from delocalized valence shells induced by molecular rotation}, journal = {Nature Communications}, volume = {5}, note = {ISI Document Delivery No.: AJ0US Times Cited: 2 Cited Reference Count: 31 Miron, Catalin Miao, Quan Nicolas, Christophe Bozek, John D. Andralojc, Witold Patanen, Minna Simoes, Grazieli Travnikova, Oksana Agren, Hans Gel'mukhanov, Faris European COST action [CM1204-XUV/X-ray]; Swedish Research Council (VR); Laboratoire d'Excellence Physique, Atomes, Lumiere, Matiere (LabEx PALM) through the grant Ultrafast-X; France-Stanford Center for Interdisciplinary Studies; European Union [252781]; Brazilian funding agency CAPES [8683-11-5] The experiments were performed at the PLEIADES beamline at the SOLEIL Synchrotron radiation laboratory in France (proposal number 20110708). We are grateful to the SOLEIL staff for smoothly running the facility and we thank Emmanuel Robert for technical assistance during the experiments. We acknowledge support from the European COST action CM1204-XUV/X-ray light and fast ions for ultrafast chemistry (XLIC), from the Swedish Research Council (VR), and from the Laboratoire d'Excellence Physique, Atomes, Lumiere, Matiere (LabEx PALM) through the grant Ultrafast-X (C. M. and F. G.). J.D.B. and C. M. acknowledge support from the France-Stanford Center for Interdisciplinary Studies, and O.T. from the European Union Seventh Framework Programme (FP7/2007-2013) under grant agreement 252781. G. S. acknowledges the Brazilian funding agency CAPES for scholarship grant (8683-11-5). Nature publishing group London}, abstract = {Due to the generally delocalized nature of molecular valence orbitals, valence-shell spectroscopies do not usually allow to specifically target a selected atom in a molecule. However, in X-ray electron spectroscopy, the photoelectron momentum is large and the recoil angular momentum transferred to the molecule is larger when the photoelectron is ejected from a light atom compared with a heavy one. This confers an extreme sensitivity of the rotational excitation to the ionization site. Here we show that, indeed, the use of high-energy photons to photoionize valence-shell electrons of hydrogen chloride offers an unexpected way to decrypt the atomic composition of the molecular orbitals due to the rotational dependence of the photoionization profiles. The analysis of the site-specific rotational envelopes allows us to disentangle the effects of the two main mechanisms of rotational excitation, based on angular momentum exchange between the molecule and either the incoming photon or the emitted electron.}, ISSN = {2041-1723}, DOI = {10.1038/ncomms4816}, URL = {://WOS:000337372200027}, year = {2014}, type= {Article}, } - C. Miron and M. Patanen, “Synchrotron-Radiation-Based Soft X-Ray Electron Spectroscopy Applied to Structural and Chemical Characterization of Isolated Species, from Molecules to Nanoparticles,” Advanced Materials, vol. 26, iss. 46, pp. 7911-7916, 2014.
[Bibtex]@article{17.5, author = {Miron, C. and Patanen, M.}, title = {Synchrotron-Radiation-Based Soft X-Ray Electron Spectroscopy Applied to Structural and Chemical Characterization of Isolated Species, from Molecules to Nanoparticles}, journal = {Advanced Materials}, volume = {26}, number = {46}, pages = {7911-7916}, note = {ISI Document Delivery No.: AW3CJ Times Cited: 1 Cited Reference Count: 37 Miron, Catalin Patanen, Minna European COST action [CM1204]; "Laboratoire d'Excellence Physics Atoms Light Matter" (LabEx PALM) overseen by the French National Research Agency (ANR) as part of the "Investissements d'Avenir" program [ANR-10-LABX-0039] The authors would like to warmly thank all the co-workers and collaborators who contributed to the experimental and theoretical aspects of the work discussed in this review, and in particular those who stimulated or strongly supported parts of this work: L. Argenti, K. Borve, P. Decleva, F. Gel'mukhanov, V. Kimberg, N. Kosugi, E. Kukk, A. Lindblad, F. Martin, P. Morin, C. Nicolas, M.N. Piancastelli, E. Robert, E. Ruhl, L. Saethre, M. Simon, J. Soderstrom, O. Sublemontier, S. Svensson, T.D. Thomas, O. Travnikova, and K. Ueda. All the experimental work discussed here was at least partly performed at the PLEIADES beamline at Synchrotron SOLEIL, in Saint-Aubin, France. The authors acknowledge the SOLEIL staff for stable operation of the facility and administrative support. This work was supported by the European COST action CM1204 - XUV/X-ray light and fast ions for ultrafast chemistry (XLIC) and by a public grant from the "Laboratoire d'Excellence Physics Atoms Light Matter" (LabEx PALM) overseen by the French National Research Agency (ANR) as part of the "Investissements d'Avenir" program (reference: ANR-10-LABX-0039). Wiley-v c h verlag gmbh Weinheim Si}, abstract = {With its extended tunability from the IR to hard X-rays and the exceptional spectral brightness offered by the 3rd generation storage rings, synchrotron radiation (SR) is an invaluable investigation tool. Major methodological developments are now available, and are applied to simple, isolated atoms and molecules (which can be often modeled ab initio) and are then extended to the investigation of more and more complex species, up to soft and hard condensed matter. The present article highlights, with a few examples, the most recent achievements in SR-based soft X-ray electron spectroscopy applied to the structural characterization of isolated species of increasing complexity, from molecules and clusters to nanoparticles. Special attention is devoted to very high resolution studies of single molecules revealing electron diffraction and interference effects, as well as detailed information about their potential energy surfaces. These achievements are only possible based on the new opportunities offered by the most advanced SR facilities.}, ISSN = {0935-9648}, DOI = {10.1002/adma.201304837}, URL = {://WOS:000346162800016}, year = {2014}, type= {Article}, } - A. Odriazola, A. Gonzalez, and E. Rasanen, “Prediction of quantum dot characteristics through universal scaling relations,” Journal of Physics-Condensed Matter, vol. 26, iss. 35, 2014.
[Bibtex]@article{2.35, author = {Odriazola, A. and Gonzalez, A. and Rasanen, E.}, title = {Prediction of quantum dot characteristics through universal scaling relations}, journal = {Journal of Physics-Condensed Matter}, volume = {26}, number = {35}, note = {ISI Document Delivery No.: AO1YD Times Cited: 0 Cited Reference Count: 20 Odriazola, A. Gonzalez, A. Rasanen, E. European Community's FP7 through the CRONOS project [280879]; COST Action [CM1204]; Academy of Finland; Carribean Network for Quantum Mechanics, Particles and Fields (ICTP, Trieste, Italy) We are grateful to A Heine, C Fuhner and R Haug for the experimental data used in figures 3 and 4 as well as for useful comments and discussions. We also thank L Kouwenhoven and C Rossler for the experimental data used in figures 1 and 2, respectively. This work has been supported by the European Community's FP7 through the CRONOS project, Grant Agreement No. 280879, COST Action CM1204 (XLIC) and by the Academy of Finland. A G acknowledges support by the Carribean Network for Quantum Mechanics, Particles and Fields (ICTP, Trieste, Italy). Iop publishing ltd Bristol}, abstract = {We derive scaling relations for the electrochemical potential and addition energy of 2D quantum dots charged with N electrons. In the derivation we apply the Thomas-Fermi theory for the harmonic model of a quantum dot in the effective mass approximation. We demonstrate that the resulting scaling relations yield excellent agreement with measured chemical potentials and addition energies for both lateral and vertical quantum dots. Moreover, we show that the scaling relation has predictive power in estimating the confinement strength and the number of electrons trapped in the quantum dot.}, ISSN = {0953-8984}, DOI = {10.1088/0953-8984/26/35/355501}, URL = {://WOS:000341110600012}, year = {2014}, type= {Article}, } - N. I. Shvetsov-Shilovski and E. Rasanen, “Stable and efficient momentum-space solutions of the time-dependent Schrodinger equation for one-dimensional atoms in strong laser fields,” Journal of Computational Physics, vol. 279, pp. 174-181, 2014.
[Bibtex]@article{2.43, author = {Shvetsov-Shilovski, N. I. and Rasanen, E.}, title = {Stable and efficient momentum-space solutions of the time-dependent Schrodinger equation for one-dimensional atoms in strong laser fields}, journal = {Journal of Computational Physics}, volume = {279}, pages = {174-181}, note = {ISI Document Delivery No.: AQ4GA Times Cited: 0 Cited Reference Count: 46 Shvetsov-Shilovski, N. I. Rasanen, E. European Community [280879]; Academy of Finland [267686]; Nordic Innovation through its Top-Level Research Initiative [P-13053]; COST Action CM1204 We are grateful to Prof. Lars Bojer Madsen (Aarhus University) and to Mr. Janne Solanpaa (Tampere University of Technology) for valuable discussions. This work has been supported by the European Community's FP7 through the CRONOS project (No. 280879), the Academy of Finland (No. 267686), the Nordic Innovation through its Top-Level Research Initiative (No. P-13053), and the COST Action CM1204 (XLIC - XUV/X-ray light and fast ions for ultrafast chemistry). Academic press inc elsevier science San diego}, abstract = {One-dimensional model systems have a particular role in strong-field physics when gaining physical insight by computing data over a large range of parameters, or when performing numerous time propagations within, e.g., optimal control theory. Here we derive a scheme that removes a singularity in the one-dimensional Schrodinger equation in momentum space for a particle in the commonly used soft-core Coulomb potential. By using this scheme we develop two numerical approaches to the time-dependent Schrodinger equation in momentum space. The first approach employs the expansion of the momentum-space wave function over the eigenstates of the field-free Hamiltonian, and it is shown to be more efficient for laser parameters usual in strong field physics. The second approach employs the Crank-Nicolson scheme or the method of lines for time-propagation. The both methods are readily applicable for large-scale numerical simulations in one-dimensional model systems. (C) 2014 Elsevier Inc. All rights reserved.}, ISSN = {0021-9991}, DOI = {10.1016/j.jcp.2014.09.006}, URL = {://WOS:000342750100010}, year = {2014}, type= {Article}, } - C. O. Broin and L. A. A. Nikolopoulos, “A GPGPU based program to solve the TDSE in intense laser fields through the finite difference approach,” Computer Physics Communications, vol. 185, iss. 6, pp. 1791-1807, 2014.
[Bibtex]@article{3.1, author = {Broin, C. O. and Nikolopoulos, L. A. A.}, title = {A GPGPU based program to solve the TDSE in intense laser fields through the finite difference approach}, journal = {Computer Physics Communications}, volume = {185}, number = {6}, pages = {1791-1807}, note = {ISI Document Delivery No.: AJ8CD Times Cited: 0 Cited Reference Count: 36 Broin, Cathal O. Nikolopoulos, L. A. A. Seventh Framework Programme (FP7) [HPCAMO/256601]; Irish Research Council 'New Foundations'; Science Foundation Ireland (SFI) Stokes Lectureship Program; Cost actions [MP1203, CM1204] This work has been funded under a Seventh Framework Programme (FP7) project HPCAMO/256601, and with support from the Irish Research Council 'New Foundations' 2012 scheme. LAAN is supported by the Science Foundation Ireland (SFI) Stokes Lectureship Program, and Cost actions MP1203 and CM1204. Elsevier science bv Amsterdam}, abstract = {We present a General-purpose computing on graphics processing units (GPGPU) based computational program and framework for the electronic dynamics of atomic systems under intense laser fields. We present our results using the case of hydrogen, however the code is trivially extensible to tackle problems within the single-active electron (SAE) approximation. Building on our previous work, we introduce the first available GPGPU based implementation of the Taylor, Runge Kutta and Lanczos based methods created with strong field ab-initio simulations specifically in mind; CLTDSE. The code makes use of finite difference methods and the OpenCL framework for GPU acceleration. The specific example system used is the classic test system; Hydrogen. After introducing the standard theory, and specific quantities which are calculated, the code, including installation and usage, is discussed in-depth. This is followed by some examples and a short benchmark between an 8 hardware thread (i.e. logical core) Intel Xeon CPU and an AMD 6970 GPU, where the parallel algorithm runs 10 times faster on the GPU than the CPU. Program summary Program title: CLTDSE Catalogue identifier: AESM_v1_0 Program summary URL: http://cpc.cs.qub.ac.uk/summaries/AESM_v1_0.html Program obtainable from: CPC Program Library, Queen's University, Belfast, N. Ireland Licensing provisions: GNU General Public License, version 3 and above No. of lines in distributed program, including test data, etc.: 15 988 No. of bytes in distributed program, including test data, etc.: 233 518 Distribution format: tar.gz Programming language: C99 and OpenCL C. C99 conformance is ensured through use of C99 and pedantic flags under GCC and Clang. Computer: Single compute node. Operating system: GNU/Linux. It should, in principle, work with little modification for other Unix-Like systems. Has the code been vectorised or parallelised?: OpenCL is a parallel language. Thus CLTDSE can use all cores on a processor or GPU. OpenCL supports using all available compute units (GPUs and CPUs etc.), although this is not currently implemented in CLTDSE. RAM: Negligible RAM and GPU global memory (20MiB) Classification: 2.5. External routines: An OpenCL library; the current major packages are APP by AMD (CPU and AMD GPU), the NVIDIA driver (GPU), and the Intel SDK for OpenCL Applications (CPU and Intel HD Graphics). libconfig Nature of problem: Describing the dynamics of electrons under intense laser fields in atoms or molecules. Solution method: Solving the discretised system through finite difference using the Lanczos, Runge Kutta, and Taylor methods. Restrictions: The example problem which is implemented is under the single active electron approximation. Unusual features: Focused on GPGPU acceleration through OpenCL. Running time: The running time depends on the nature of the pulse. This can vary from seconds to tens of minutes. (C) 2014 Elsevier B.V. All rights reserved.}, ISSN = {0010-4655}, DOI = {10.1016/j.cpc.2014.02.019}, URL = {://WOS:000337929400024}, year = {2014}, type= {Article}, } - A. Martin-Somer, O. Mo, and M. Yanez, “Are Boryl Radicals from Amine-Boranes and Phosphine-Boranes the Most Stable Radicals?,” Chemphyschem, vol. 15, iss. 11, pp. 2288-2294, 2014.
[Bibtex]@article{3.4, author = {Martin-Somer, A. and Mo, O. and Yanez, M.}, title = {Are Boryl Radicals from Amine-Boranes and Phosphine-Boranes the Most Stable Radicals?}, journal = {Chemphyschem}, volume = {15}, number = {11}, pages = {2288-2294}, note = {ISI Document Delivery No.: AM9BY Times Cited: 0 Cited Reference Count: 39 Martin-Somer, Ana Mo, Otilia Yanez, Manuel DGI [CTQ2012-35513-C02-01]; COST Action [CM1204]; Comunidad Autonoma de Madrid [S2009PPQ/1533] This work has been partially supported by the DGI (project no. CTQ2012-35513-C02-01), by the COST Action CM1204, by the Project MADRISOLAR2 (ref.: S2009PPQ/1533) of the Comunidad Autonoma de Madrid. A. M. S. acknowledges a FPI contract from the Ministerio de Economia y Competitividad of Spain. Computing time at Centro de Computacion Cientifica of the Universidad Autonoma de Madrid is also acknowledged. Wiley-v c h verlag gmbh Weinheim}, abstract = {The relative stability of the radicals that can be produced from amine-boranes and phosphine-boranes is investigated at the G3-RAD level of theory. Aminyl ([RNH](center dot):BH3) and phosphinyl ([RPH](center dot):BH3) radicals are systematically more stable than the boryl analogues, [RNH2]:BH2 center dot and [RPH2]:BH2 center dot. Despite similar stability trends for [RNH](center dot):BH3 and [RPH](center dot):BH3 radicals with respect to boryl radicals, there are significant dissimilarities between amine-and phosphine-boranes. The homolytic bond dissociation energy of the N-H bond decreases upon association of the amines with BH3, whereas that of the P-H bond for phosphines increases. The stabilization of the free amine is much smaller than that of the corresponding aminyl radical, whereas for phosphines this is the other way around. The homolytic bond dissociation energy of the B-H bond of borane decreases upon complexation with both amines and phosphines.}, ISSN = {1439-4235}, DOI = {10.1002/cphc.201402060}, URL = {://WOS:000340175800014}, year = {2014}, type= {Article}, } - M. Reinhard, T. J. Penfold, F. A. Lima, J. Rittmann, M. H. Rittmann-Frank, R. Abela, I. Tavernelli, U. Rothlisberger, C. J. Milne, and M. Chergui, “Photooxidation and photoaquation of iron hexacyanide in aqueous solution: A picosecond X-ray absorption study,” Structural Dynamics-Us, vol. 1, iss. 2, 2014.
[Bibtex]@article{3.667, author = {Reinhard, M. and Penfold, T. J. and Lima, F. A. and Rittmann, J. and Rittmann-Frank, M. H. and Abela, R. and Tavernelli, I. and Rothlisberger, U. and Milne, C. J. and Chergui, M.}, title = {Photooxidation and photoaquation of iron hexacyanide in aqueous solution: A picosecond X-ray absorption study}, journal = {Structural Dynamics-Us}, volume = {1}, number = {2}, note = {ISI Document Delivery No.: CI8AD Times Cited: 4 Cited Reference Count: 48 Reinhard, M. Penfold, T. J. Lima, F. A. Rittmann, J. Rittmann-Frank, M. H. Abela, R. Tavernelli, I. Rothlisberger, U. Milne, C. J. Chergui, M. Swiss NSF through the NCCR MUST 'Molecular ultrafast science and technology' [200021_144517, 200020_135502, 200021_137596]; COST Actions [CM0702, CM1202, CM1204, C08.0101, C13.0062] This work was funded by the Swiss NSF through the NCCR MUST 'Molecular ultrafast science and technology' and via Contracts No. 200021_144517, 200020_135502 and 200021_137596. We also thank support from the COST Actions Nos. CM0702, CM1202, and CM1204 via the SBFI Contract Nos. C08.0101 and C13.0062. We are grateful to the staff of the microXAS beamline of the SLS (PSI-Villigen) for their support during the measurements. Amer inst physics Melville}, abstract = {We present a picosecond Fe K-edge absorption study of photoexcited ferrous and ferric hexacyanide in water under 355 and 266 nm excitation. Following 355 nm excitation, the transient spectra for the ferrous and ferric complexes exhibit a red shift of the edge reflecting an increased electron density at the Fe atom. For the former, an enhanced pre-edge transition is also observed. These observations are attributed to the aquated [Fe(CN)(5)OH2](3-) species, based on quantum chemical calculations which also provide structural parameters. Upon 266 nm excitation of the ferric complex, a transient reminiscent of the aquated species is observed (appearance of a pre-edge feature and red shift of the edge) but it is different from that obtained under 355 nm excitation. This points to a new reaction channel occurring through an intermediate state lying between these two excitation energies. Finally, 266 nm excitation of the ferrous species is dominated by the photooxidation channel with formation of the ferric complex as main photoproduct. However, we observe an additional minor photoproduct, which is identical to the 266 nm generated photoproduct of the ferric species, suggesting that under our experimental conditions, the pump pulse photooxidises the ferrous complex and re-excites the primary ferric photoproduct. (C) 2014 Author(s). All article content, except where otherwise noted, is licensed under a Creative Commons Attribution 3.0 Unported License.}, ISSN = {2329-7778}, DOI = {10.1063/1.4871751}, URL = {://WOS:000354988600004}, year = {2014}, type= {Article}, } - M. Farzanehpour and I. V. Tokatly, “Quantum electrodynamical time-dependent density-functional theory for many-electron systems on a lattice,” Physical Review B, vol. 90, iss. 19, 2014.
[Bibtex]@article{3.74, author = {Farzanehpour, M. and Tokatly, I. V.}, title = {Quantum electrodynamical time-dependent density-functional theory for many-electron systems on a lattice}, journal = {Physical Review B}, volume = {90}, number = {19}, note = {ISI Document Delivery No.: CA8QB Times Cited: 0 Cited Reference Count: 34 Farzanehpour, M. Tokatly, I. V. Grupos Consolidados UPV/EHU del Gobierno Vasco [IT578-13]; COST Actions [CM1204, MP1306]; [FIS2013-46159-C3-1-P] We acknowledge financial support from the Spanish Grant (Grant No. FIS2013-46159-C3-1-P), Grupos Consolidados UPV/EHU del Gobierno Vasco (Grant No. IT578-13), and COST Actions CM1204 (XLIC) and MP1306 (EUSpec). Amer physical soc College pk}, abstract = {We present a rigorous formulation of the time-dependent density-functional theory for interacting lattice electrons strongly coupled to cavity photons. We start with an example of one particle on a Hubbard dimer coupled to a single photonic mode, which is equivalent to the single mode spin-boson model or the quantum Rabi model. For this system we prove that the electron-photon wave function is a unique functional of the electronic density and the expectation value of the photonic coordinate, provided the initial state and the density satisfy a set of well defined conditions. Then we generalize the formalism to many interacting electrons on a lattice coupled to multiple photonic modes and prove the general mapping theorem. We also show that for a system evolving from the ground state of a lattice Hamiltonian any density with a continuous second time derivative is locally v representable.}, ISSN = {1098-0121}, DOI = {10.1103/PhysRevB.90.195149}, URL = {://WOS:000349184900002}, year = {2014}, type= {Article}, } - M. J. Ryding, A. Giuliani, M. Patanen, J. Niskanen, G. Simoes, G. B. S. Miller, E. Antonsson, T. Jokinen, C. Miron, O. Bjorneholm, K. Hansen, K. J. Borve, and E. Uggerud, “X-ray induced fragmentation of size-selected salt cluster-ions stored in an ion trap,” Rsc Advances, vol. 4, iss. 88, pp. 47743-47751, 2014.
[Bibtex]@article{3.84, author = {Ryding, M. J. and Giuliani, A. and Patanen, M. and Niskanen, J. and Simoes, G. and Miller, G. B. S. and Antonsson, E. and Jokinen, T. and Miron, C. and Bjorneholm, O. and Hansen, K. and Borve, K. J. and Uggerud, E.}, title = {X-ray induced fragmentation of size-selected salt cluster-ions stored in an ion trap}, journal = {Rsc Advances}, volume = {4}, number = {88}, pages = {47743-47751}, note = {ISI Document Delivery No.: AQ7YF Times Cited: 0 Cited Reference Count: 67 Ryding, Mauritz J. Giuliani, Alexandre Patanen, Minna Niskanen, Johannes Simoes, Grazieli Miller, Glenn B. S. Antonsson, Egill Jokinen, Tuija Miron, Catalin Bjorneholm, Olle Hansen, Klavs Borve, Knut J. Uggerud, Einar SOLEIL Synchrotron facility (France) [20120182, 20130120]; Brazilian funding agency CAPES [8683-11-5]; Norwegian Research Council [205512/F20]; Nano-solvation in Hydrogen-Bonded Clusters; Centre of Excellence program [179568/V30]; Agence Nationale de la Recherche Scientifique, France [ANR-08-BLAN-0065]; COST action - XUV/X-ray light and fast ions for ultrafast chemistry (XLIC) [CM1204] The experiments were performed at the PLEIADES beamline at SOLEIL Synchrotron facility (France), during beamtime allocated under proposals number 20120182 and 20130120. We are grateful to E. Robert for technical assistance and to the SOLEIL staff for stable operation of the equipment and storage ring during the experiments. T.J., M.R., and J.N. are grateful to the EU through the CALIPSO program for travel support, while E.U., G.M., K.H., K.B., and O.B. are grateful to Professor Hanna Vehkamaki and the Nordforsk network NICITA for travel support. GS acknowledge support from the Brazilian funding agency CAPES (8683-11-5) for scholarship grant. This work was supported by the Norwegian Research Council by the Grants no. 205512/F20, Nano-solvation in Hydrogen-Bonded Clusters; and no. 179568/V30, to the Centre of Theoretical and Computational Chemistry through their Centre of Excellence program. This work was supported by the Agence Nationale de la Recherche Scientifique, France, under the project ANR-08-BLAN-0065. CM and MP acknowledge the COST action CM1204 - XUV/X-ray light and fast ions for ultrafast chemistry (XLIC). Royal soc chemistry Cambridge}, abstract = {A method for spectroscopic characterization of free ionic clusters and nanoparticles utilizing X-ray synchrotron radiation is presented. We demonstrate that size-selected ammonium bisulphate cluster ions, NH4+(NH4HSO4)(n), captured in a linear ion trap, exhibit well-defined core-level absorption edges in the reconstructed fragment-ion abundance spectra. In addition to the specific photo-fragmentation pathways observed at the N1s-, O1s- and S2p-edges, dissociation also occurs as a consequence of clusters colliding with helium present as buffer gas in the ion trap. Separate off-beam experiments were conducted to establish the activation kinetics of these collision induced dissociation processes. Furthermore, it is demonstrated that the electrons released upon photoionization of background helium are too few in number to produce multiply charged cluster ions, and thereby induce fragmentation of the salt clusters, to any significant degree. The mechanisms for photon absorption and subsequent cluster fragmentation are analysed and discussed. In addition to its inherent element specificity, the method holds promise for cluster structure elucidation resulting from the sensitivity of the near edge absorption structure to the local chemical environment of the excited atom.}, ISSN = {2046-2069}, DOI = {10.1039/c4ra09787d}, URL = {://WOS:000343035800082}, year = {2014}, type= {Article}, } - F. Calegari, D. Ayuso, A. Trabattoni, L. Belshaw, S. De Camillis, S. Anumula, F. Frassetto, L. Poletto, A. Palacios, P. Decleva, J. B. Greenwood, F. Martin, and M. Nisoli, “Ultrafast electron dynamics in phenylalanine initiated by attosecond pulses,” Science, vol. 346, iss. 6207, pp. 336-339, 2014.
[Bibtex]@article{33.6, author = {Calegari, F. and Ayuso, D. and Trabattoni, A. and Belshaw, L. and De Camillis, S. and Anumula, S. and Frassetto, F. and Poletto, L. and Palacios, A. and Decleva, P. and Greenwood, J. B. and Martin, F. and Nisoli, M.}, title = {Ultrafast electron dynamics in phenylalanine initiated by attosecond pulses}, journal = {Science}, volume = {346}, number = {6207}, pages = {336-339}, note = {ISI Document Delivery No.: AQ7ZY Times Cited: 0 Cited Reference Count: 30 Calegari, F. Ayuso, D. Trabattoni, A. Belshaw, L. De Camillis, S. Anumula, S. Frassetto, F. Poletto, L. Palacios, A. Decleva, P. Greenwood, J. B. Martin, F. Nisoli, M. European Research Council under ERC [227355 ELYCHE, 290853 XCHEM]; LASERLAB-EUROPE (European Commission) [284464]; European COST Action [CM1204 XLIC]; Ministerio de Ciencia e Innovacion [FIS2010-15127]; ERA-Chemistry project [PIM2010EEC-00751]; European grant MC-ITN CORINF [268284]; European grant MC-RG ATTOTREND [268284]; UK's Science and Technology Facilities Council; Engineering and Physical Sciences Research Council [EP/J007048/1]; Leverhulme Trust [RPG-2012-735]; Northern Ireland Department of Employment and Learning We acknowledge support from the European Research Council under ERC grant nos. 227355 ELYCHE and 290853 XCHEM, LASERLAB-EUROPE (grant agreement no. 284464, European Commission's Seventh Framework Programme), European COST Action CM1204 XLIC, the Ministerio de Ciencia e Innovacion project FIS2010-15127, the ERA-Chemistry project PIM2010EEC-00751, European grants MC-ITN CORINF and MC-RG ATTOTREND 268284, UK's Science and Technology Facilities Council Laser Loan Scheme, the Engineering and Physical Sciences Research Council (grant EP/J007048/1), the Leverhulme Trust (grant RPG-2012-735), and the Northern Ireland Department of Employment and Learning. Amer assoc advancement science Washington}, abstract = {In the past decade, attosecond technology has opened up the investigation of ultrafast electronic processes in atoms, simple molecules, and solids. Here, we report the application of isolated attosecond pulses to prompt ionization of the amino acid phenylalanine and the subsequent detection of ultrafast dynamics on a sub-4.5-femtosecond temporal scale, which is shorter than the vibrational response of the molecule. The ability to initiate and observe such electronic dynamics in polyatomic molecules represents a crucial step forward in attosecond science, which is progressively moving toward the investigation of more and more complex systems.}, ISSN = {0036-8075}, DOI = {10.1126/science.1254061}, URL = {://WOS:000343041100040}, year = {2014}, type= {Article}, } - I. Alkorta, J. Elguero, M. Yanez, and O. Mo, “Cooperativity in beryllium bonds,” Physical Chemistry Chemical Physics, vol. 16, iss. 9, pp. 4305-4312, 2014.
[Bibtex]@article{4.5, author = {Alkorta, I. and Elguero, J. and Yanez, M. and Mo, O.}, title = {Cooperativity in beryllium bonds}, journal = {Physical Chemistry Chemical Physics}, volume = {16}, number = {9}, pages = {4305-4312}, note = {ISI Document Delivery No.: AA0IX Times Cited: 1 Cited Reference Count: 82 Alkorta, Ibon Elguero, Jose Yanez, Manuel Mo, Otilia Ministerio de Economia y Competitividad [CTQ2012-35513-C02]; Comunidad Autonoma de Madrid [MADRISOLAR2]; Consolider on Molecular Nanoscience [CSC2007-00010]; CMST COST Action [CM1204] This work has been partially supported by the Ministerio de Economia y Competitividad (Project No. CTQ2012-35513-C02), the Project MADRISOLAR2, Ref.: S2009PPQ/1533 of the Comunidad Autonoma de Madrid, by Consolider on Molecular Nanoscience CSC2007-00010, and by the CMST COST Action CM1204. A generous allocation of computing time at the CTI (CSIC) and at the CCC of the UAM is also acknowledged. We warmly thank Prof. Frank A. Weinhold for his help with the NBO method. Royal soc chemistry Cambridge}, abstract = {A theoretical study of the beryllium bonded clusters of the (iminomethyl) beryllium hydride and (iminomethyl) beryllium fluoride [HC(BeX)=NH, X = H, F] molecules has been carried out at the B3LYP/6-311++G(3df,2p) level of theory. Linear and cyclic clusters have been characterized up to the decamer. The geometric, energetic, electronic and NMR properties of the clusters clearly indicate positive cooperativity. The evolution of the molecular properties, as the size of the cluster increases, is similar to those reported in polymers held together by hydrogen bonds.}, ISSN = {1463-9076}, DOI = {10.1039/c3cp55168g}, URL = {://WOS:000330779900051}, year = {2014}, type= {Article}, } - C. Ott, A. Kaldun, L. Argenti, P. Raith, K. Meyer, M. Laux, Y. Z. Zhang, A. Blattermann, S. Hagstotz, T. Ding, R. Heck, J. Madronero, F. Martin, and T. Pfeifer, “Reconstruction and control of a time-dependent two-electron wave packet,” Nature, vol. 516, iss. 7531, p. 374-+, 2014.
[Bibtex]@article{41.5, author = {Ott, C. and Kaldun, A. and Argenti, L. and Raith, P. and Meyer, K. and Laux, M. and Zhang, Y. Z. and Blattermann, A. and Hagstotz, S. and Ding, T. and Heck, R. and Madronero, J. and Martin, F. and Pfeifer, T.}, title = {Reconstruction and control of a time-dependent two-electron wave packet}, journal = {Nature}, volume = {516}, number = {7531}, pages = {374-+}, note = {ISI Document Delivery No.: AW8BE Times Cited: 0 Cited Reference Count: 38 Ott, Christian Kaldun, Andreas Argenti, Luca Raith, Philipp Meyer, Kristina Laux, Martin Zhang, Yizhu Blaettermann, Alexander Hagstotz, Steffen Ding, Thomas Heck, Robert Madronero, Javier Martin, Fernando Pfeifer, Thomas Max Planck Research Group Program of the Max Planck Gesellschaft (MPG); Deutsche Forschungsgemeinschaft [PF 790/1-1]; European COST Action [CM1204 XLIC]; European Research Council [290853 XCHEM]; Ministerio de Economia y Competitividad [FIS2010-15127, FIS2013-42002-R, ERA-Chemistry PIM2010EEC-00751]; European grant MC-ITN CORINF We thank E. Lindroth for calculating the dipole moment < 2 rho2vertical bar r vertical bar sp2,3+ >, and A. Voitkiv, Z.-H. Loh and R. Moshammer for discussions. We acknowledge financial support from the Max Planck Research Group Program of the Max Planck Gesellschaft (MPG), the Deutsche Forschungsgemeinschaft (grant no. PF 790/1-1) and the European COST Action CM1204 XLIC. L.A. and F.M. acknowledge computer time from the CCC-UAM and Mare Nostrum supercomputer centres and financial support from the European Research Council under the ERC Advanced Grant no. 290853 XCHEM; the Ministerio de Economia y Competitividad projects FIS2010-15127, FIS2013-42002-R and ERA-Chemistry PIM2010EEC-00751; and the European grant MC-ITN CORINF. Nature publishing group London}, abstract = {The concerted motion of two or more bound electrons governs atomic(1) and molecular(2,3) non-equilibrium processes including chemical reactions, and hence there is much interest in developing a detailed understanding of such electron dynamics in the quantum regime. However, there is no exact solution for the quantum three-body problem, and as a result even the minimal system of two active electrons and a nucleus is analytically intractable(4). This makes experimental measurements of the dynamics of two bound and correlated electrons, as found in the helium atom, an attractive prospect. However, although the motion of single active electrons and holes has been observed with attosecond time resolution(5-7), comparable experiments on two-electron motion have so far remained out of reach. Here we show that a correlated two-electron wave packet can be reconstructed from a 1.2-femtosecond quantum beat among low-lying doubly excited states in helium. The beat appears in attosecond transient-absorption spectra(5,7-9) measured with unprecedentedly high spectral resolution and in the presence of an intensity-tunable visible laser field. We tune the coupling(10-12) between the two low-lying quantum states by adjusting the visible laser intensity, and use the Fano resonance as a phase-sensitive quantum interferometer(13) to achieve coherent control of the two correlated electrons. Given the excellent agreement with large-scalequantum-mechanical calculations for the helium atom, we anticipate that multidimensional spectroscopy experiments of the type we report here will provide benchmark data for testing fundamental few-body quantum dynamics theory in more complex systems. They might also provide a route to the site-specific measurement and control of metastable electronic transition states that are at the heart of fundamental chemical reactions.}, ISSN = {0028-0836}, DOI = {10.1038/nature14026}, URL = {://WOS:000346484800042}, year = {2014}, type= {Article}, } - J. G. Vilhena, E. Rasanen, M. A. L. Marques, and S. Pittalis, “Construction of the B88 Exchange-Energy Functional in Two Dimensions,” Journal of Chemical Theory and Computation, vol. 10, iss. 5, pp. 1837-1842, 2014.
[Bibtex]@article{5.5, author = {Vilhena, J. G. and Rasanen, E. and Marques, M. A. L. and Pittalis, S.}, title = {Construction of the B88 Exchange-Energy Functional in Two Dimensions}, journal = {Journal of Chemical Theory and Computation}, volume = {10}, number = {5}, pages = {1837-1842}, note = {ISI Document Delivery No.: AH3JV Times Cited: 1 Cited Reference Count: 41 Vilhena, J. G. Rasanen, E. Marques, M. A. L. Pittalis, S. European Community s FP7 through the CRONOS project [280879]; Academy of Finland [126205]; COST Action [CM 1204 XLIC]; NSF Grant [CHE-1112442]; FCT Grant [SFRH/BD/38340/2007] We thank Alexander Odriazola for numerical support and useful discussions. The work was supported by the European Community s FP7 through the CRONOS project, grant agreement no. 280879, the Academy of Finland through project no. 126205, and COST Action CM 1204 XLIC. S.P. also acknowledges support from NSF Grant CHE-1112442 and discussions with Kieron Burke. J.G.V. acknowledges support from the FCT Grant No. SFRH/BD/38340/2007. Amer chemical soc Washington}, abstract = {We construct a generalized-gradient approximation for the exchange-energy density of finite two-dimensional systems. Guided by nonempirical principles, we include the proper small-gradient limit and the proper tail for the exchange-hole potential. The observed performance is superior to that of the two-dimensional local-density approximation, which underlines the usefulness of the approach in practical applications.}, ISSN = {1549-9618}, DOI = {10.1021/ct4010728}, URL = {://WOS:000336020400001}, year = {2014}, type= {Article}, } - M. M. Montero-Campillo, M. Yanez, A. Lamsabhi, and O. Mo, “Spontaneous H-2 Loss through the Interaction of Squaric Acid Derivatives and BeH2,” Chemistry-a European Journal, vol. 20, iss. 18, pp. 5309-5316, 2014.
[Bibtex]@article{5.73, author = {Montero-Campillo, M. M. and Yanez, M. and Lamsabhi, A. and Mo, O.}, title = {Spontaneous H-2 Loss through the Interaction of Squaric Acid Derivatives and BeH2}, journal = {Chemistry-a European Journal}, volume = {20}, number = {18}, pages = {5309-5316}, note = {ISI Document Delivery No.: AF7FO Times Cited: 1 Cited Reference Count: 51 Merced Montero-Campillo, M. Yanez, Manuel Lamsabhi, Al Mokhtar Mo, Otilia DGI projects [CTQ2012-35513-C02-01, CTQ2010-17006]; MADRISOLAR2 project of the Comunidad de Madrid [S2009PPQ/1533]; Consolider on Molecular Nanoscience [CSC2007-00010]; COST Action [CM1204]; MADRISOLAR2 project This work has been partially supported by the DGI projects no. CTQ2012-35513-C02-01 and CTQ2010-17006, by the MADRISOLAR2 project (S2009PPQ/1533) of the Comunidad de Madrid, by Consolider on Molecular Nanoscience CSC2007-00010, and by the COST Action CM1204. A generous allocation of computing time at the Centro de Computacion Cientifica of the UAM is also acknowledged. M.M.M.-C. thanks the MADRISOLAR2 project for financial support. Wiley-v c h verlag gmbh Weinheim}, abstract = {The most stable complexes between squaric acid and its sulfur- and selenium-containing analogues (C4X4H2; X=O, S, Se) with BeY2 (Y=H, F) were studied by means of the Gaussian04 (G4) composite ab initio theory. Squaric acid derivatives are predicted to be very strong acids in the gas phase; their acidity increases with the size of the chalcogen, with C4Se4H2 being the strongest acid of the series and stronger than sulfuric acid. The relative stability of the C4X4H2BeY2 (X=O, S, Se; Y=H, F) complexes changes with the nature of the chalcogen atom; but more importantly, the formation of the C4X4H2BeF2 complexes results in a substantial acidity enhancement of the squaric moiety owing to the dramatic electron-density redistribution undergone by the system when the beryllium bond is formed. The most significant consequence of this acidity enhancement is that when BeF2 is replaced by BeH2, a spontaneous exergonic loss of H-2 is observed regardless of the nature of the chalcogen atom. This is another clear piece of evidence of the important role that closed-shell interactions play in the modulation of physicochemical properties of the Lewis acid and/or the Lewis base.}, ISSN = {0947-6539}, DOI = {10.1002/chem.201304259}, URL = {://WOS:000334879500017}, year = {2014}, type= {Article}, } - P. Ranitovic, C. W. Hogle, P. Riviere, A. Palacios, X. M. Tong, N. Toshima, A. Gonzalez-Castrillo, L. Martin, F. Martin, M. M. Murnane, and H. Kapteyn, “Attosecond vacuum UV coherent control of molecular dynamics,” Proceedings of the National Academy of Sciences of the United States of America, vol. 111, iss. 3, pp. 912-917, 2014.
[Bibtex]@article{9.7, author = {Ranitovic, P. and Hogle, C. W. and Riviere, P. and Palacios, A. and Tong, X. M. and Toshima, N. and Gonzalez-Castrillo, A. and Martin, L. and Martin, F. and Murnane, M. M. and Kapteyn, H.}, title = {Attosecond vacuum UV coherent control of molecular dynamics}, journal = {Proceedings of the National Academy of Sciences of the United States of America}, volume = {111}, number = {3}, pages = {912-917}, note = {ISI Document Delivery No.: 292UQ Times Cited: 4 Cited Reference Count: 28 Ranitovic, Predrag Hogle, Craig W. Riviere, Paula Palacios, Alicia Tong, Xiao-Ming Toshima, Nobuyuki Gonzalez-Castrillo, Alberto Martin, Leigh Martin, Fernando Murnane, Margaret M. Kapteyn, Henry Army Research Office; National Science Foundation Physics Frontier Center; European Research Council Advanced Grant [XCHEM 290853]; European Marie Curie Reintegration Grant [ATTOTREND]; European COST Actions [CM0702, CM1204]; European Initial Training Network CORINF, Ministerio de Ciencia e Innovacion Project (Spain) [FIS2010-15127, CSD 2007-00010]; ERA-Chemistry Project [PIM2010EEC-00751]; Japan Society for the Promotion of Science [C24540421]; HA-PACS (Highly Accelerated Parallel Advanced system for Computational Sciences) The experimental work was performed at JILA with support from the Army Research Office and the National Science Foundation Physics Frontier Center. The theoretical work was supported by the European Research Council Advanced Grant XCHEM 290853, European Marie Curie Reintegration Grant ATTOTREND, European COST Actions CM0702 and CM1204, European Initial Training Network CORINF, Ministerio de Ciencia e Innovacion Projects FIS2010-15127 and CSD 2007-00010 (Spain), and ERA-Chemistry Project PIM2010EEC-00751. X.-M.T. was supported by Japan Society for the Promotion of Science Grant-in-Aid for Scientific Research C24540421 and HA-PACS (Highly Accelerated Parallel Advanced system for Computational Sciences) Project for advanced interdisciplinary computational sciences by exascale computing technology. Natl acad sciences Washington}, abstract = {High harmonic light sources make it possible to access attosecond timescales, thus opening up the prospect of manipulating electronic wave packets for steering molecular dynamics. However, two decades after the birth of attosecond physics, the concept of attosecond chemistry has not yet been realized; this is because excitation and manipulation of molecular orbitals requires precisely controlled attosecond waveforms in the deep UV, which have not yet been synthesized. Here, we present a unique approach using attosecond vacuum UV pulse-trains to coherently excite and control the outcome of a simple chemical reaction in a deuterium molecule in a non-Born-Oppenheimer regime. By controlling the interfering pathways of electron wave packets in the excited neutral and singly ionized molecule, we unambiguously show that we can switch the excited electronic state on attosecond timescales, coherently guide the nuclear wave packets to dictate the way a neutral molecule vibrates, and steer and manipulate the ionization and dissociation channels. Furthermore, through advanced theory, we succeed in rigorously modeling multiscale electron and nuclear quantum control in a molecule. The observed richness and complexity of the dynamics, even in this very simplest of molecules, is both remarkable and daunting, and presents intriguing new possibilities for bridging the gap between attosecond physics and attochemistry.}, ISSN = {0027-8424}, DOI = {10.1073/pnas.1321999111}, URL = {://WOS:000329928400025}, year = {2014}, type= {Article}, }
2013
- E. Rasanen, A. Putaja, and Y. Mardoukhi, “Optimal control strategies for coupled quantum dots,” Central European Journal of Physics, vol. 11, iss. 9, pp. 1066-1073, 2013.
[Bibtex]@article{1.08, author = {Rasanen, E. and Putaja, A. and Mardoukhi, Y.}, title = {Optimal control strategies for coupled quantum dots}, journal = {Central European Journal of Physics}, volume = {11}, number = {9}, pages = {1066-1073}, note = {ISI Document Delivery No.: 258ZD Times Cited: 1 Cited Reference Count: 39 Rasanen, Esa Putaja, Antti Mardoukhi, Yousof Academy of Finland; European Community's FP7 through the CRONOS project [280879]; COST Action [CM1204] This work was supported by the Academy of Finland and the European Community's FP7 through the CRONOS project, grant agreement no. 280879 and the COST Action CM1204 "XUV/X-ray light and fast ions for ultrafast chemistry (XLIC)". We are grateful to CSC - the Finnish IT Center for Science - for computational resources. Versita Warsaw}, abstract = {Semiconductor quantum dots are ideal candidates for quantum information applications in solid-state technology. However, advanced theoretical and experimental tools are required to coherently control, for example, the electronic charge in these systems. Here we demonstrate how quantum optimal control theory provides a powerful way to manipulate the electronic structure of coupled quantum dots with an extremely high fidelity. As alternative control fields we apply both laser pulses as well as electric gates, respectively. We focus on double and triple quantum dots containing a single electron or two electrons interacting via Coulomb repulsion. In the two-electron situation we also briefly demonstrate the challenges of timedependent density-functional theory within the adiabatic local-density approximation to produce comparable results with the numerically exact approach.}, ISSN = {1895-1082}, DOI = {10.2478/s11534-013-0277-2}, URL = {://WOS:000327496300003}, year = {2013}, type= {Article}, } - A. Lindblad, J. Soderstrom, C. Nicolas, E. Robert, and C. Miron, “A multi purpose source chamber at the PLEIADES beamline at SOLEIL for spectroscopic studies of isolated species: Cold molecules, clusters, and nanoparticles,” Review of Scientific Instruments, vol. 84, iss. 11, 2013.
[Bibtex]@article{1.61, author = {Lindblad, A. and Soderstrom, J. and Nicolas, C. and Robert, E. and Miron, C.}, title = {A multi purpose source chamber at the PLEIADES beamline at SOLEIL for spectroscopic studies of isolated species: Cold molecules, clusters, and nanoparticles}, journal = {Review of Scientific Instruments}, volume = {84}, number = {11}, note = {ISI Document Delivery No.: 293OL Times Cited: 2 Cited Reference Count: 67 Lindblad, Andreas Soederstroem, Johan Nicolas, Christophe Robert, Emmanuel Miron, Catalin Agence Nationale de la Recherche (ANR) [ANR-07-NANO-0031]; Swedish Research Council (VR) [623-2009-779]; Knut and Alice Wallenberg foundation, Sweden Professor Eckart Ruhl is warmly acknowledged for having inspired and encouraged this development. We are grateful to Olivier Sublemontier, J. Brian, A. Mitchell, and their collaborators who supported the development and took part in the recording of the nanoparticle photoionization spectra shown. Guillaume Daniel is acknowledged for his contribution in the final mounting stage of the MPSC. The development has been performed at the PLEIADES beamline at the SOLEIL Synchrotron, France where the test experiments have also been performed (Proposal No. 99090106). The work with the MPSC has received funding from the Agence Nationale de la Recherche (ANR) under Grant No. ANR-07-NANO-0031, from the Swedish Research Council (VR Contract No. 623-2009-779), and from the Knut and Alice Wallenberg foundation, Sweden. C. M. acknowledges the European COST action CM1204 - XUV/X-ray light and fast ions for ultrafast chemistry (XLIC). Special thanks are extended from the whole team to the Mecaconcept company for all the constructive suggestions and their commitment to the project during the conception phase of the final mechanical design of the MPSC chamber. Amer inst physics Melville}, abstract = {This paper describes the philosophy and design goals regarding the construction of a versatile sample environment: a source capable of producing beams of atoms, molecules, clusters, and nanoparticles in view of studying their interaction with short wavelength (vacuum ultraviolet and x-ray) synchrotron radiation. In the design, specific care has been taken of (a) the use standard components, (b) ensuring modularity, i.e., that swiftly switching between different experimental configurations was possible. To demonstrate the efficiency of the design, proof-of-principle experiments have been conducted by recording x-ray absorption and photoelectron spectra from isolated nanoparticles (SiO2) and free mixed clusters (Ar/Xe). The results from those experiments are showcased and briefly discussed. (C) 2013 Author(s). All article content, except where otherwise noted, is licensed under a Creative Commons Attribution 3.0 Unported License.}, ISSN = {0034-6748}, DOI = {10.1063/1.4829718}, URL = {://WOS:000329982000006}, year = {2013}, type= {Article}, } - G. Reitsma, H. Zettergren, L. Boschman, E. Bodewits, R. Hoekstra, and T. Schlatholter, “Ion-polycyclic aromatic hydrocarbon collisions: kinetic energy releases for specific fragmentation channels,” Journal of Physics B-Atomic Molecular and Optical Physics, vol. 46, iss. 24, 2013.
[Bibtex]@article{1.98, author = {Reitsma, G. and Zettergren, H. and Boschman, L. and Bodewits, E. and Hoekstra, R. and Schlatholter, T.}, title = {Ion-polycyclic aromatic hydrocarbon collisions: kinetic energy releases for specific fragmentation channels}, journal = {Journal of Physics B-Atomic Molecular and Optical Physics}, volume = {46}, number = {24}, note = {ISI Document Delivery No.: 269XA Times Cited: 5 Cited Reference Count: 40 Reitsma, G. Zettergren, H. Boschman, L. Bodewits, E. Hoekstra, R. Schlatholter, T. Nederlandse Organisatie voor Wetenschapelijk Onderzoek (NWO) within the 'Astrochemistry' program; Swedish Research Council [621-2012-3660] We gratefully acknowledge financial support by the Nederlandse Organisatie voor Wetenschapelijk Onderzoek (NWO) within the 'Astrochemistry' program. This work was partially supported by the Swedish Research Council (Contract No 621-2012-3660). We acknowledge the COST action CM1204 XUV/X-ray light and fast ions for ultrafast chemistry (XLIC). Iop publishing ltd Bristol}, abstract = {We report on 30 keV He2+ collisions with naphthalene (C10H8) molecules, which leads to very extensive fragmentation. To unravel such complex fragmentation patterns, we designed and constructed an experimental setup, which allows for the determination of the full momentum vector by measuring charged collision products in coincidence in a recoil ion momentum spectrometer type of detection scheme. The determination of fragment kinetic energies is found to be considerably more accurate than for the case of mere coincidence time-of-flight spectrometers. In fission reactions involving two cationic fragments, typically kinetic energy releases of 2-3 eV are observed. The results are interpreted by means of density functional theory calculations of the reverse barriers. It is concluded that naphthalene fragmentation by collisions with keV ions clearly is much more violent than the corresponding photofragmentation with energetic photons. The ion-induced naphthalene fragmentation provides a feedstock of various small hydrocarbonic species of different charge states and kinetic energy, which could influence several molecule formation processes in the cold interstellar medium and facilitates growth of small hydrocarbon species on pre-existing polycyclic aromatic hydrocarbons.}, ISSN = {0953-4075}, DOI = {10.1088/0953-4075/46/24/245201}, URL = {://WOS:000328275700009}, year = {2013}, type= {Article}, } - M. C. Bacchus-Montabonel, “Looking at Radiation Damage on Prebiotic Building Blocks,” Journal of Physical Chemistry A, vol. 117, iss. 51, pp. 14169-14175, 2013.
[Bibtex]@article{2.7, author = {Bacchus-Montabonel, M. C.}, title = {Looking at Radiation Damage on Prebiotic Building Blocks}, journal = {Journal of Physical Chemistry A}, volume = {117}, number = {51}, pages = {14169-14175}, note = {ISI Document Delivery No.: 284PG Times Cited: 1 Cited Reference Count: 51 Bacchus-Montabonel, Marie-Christine HPC resources of CCRT/CINES/IDRIS [i2013081566]; COST [MP1002 Nano-IBCT, CM0805 Chemical Cosmos, CM1204 XLIC] We thank M. F. Politis (LAMBE, University Evry val d'Essonne, France) for very fruitful discussions on the conformation of the sugar moiety, in particular giving us the idea to consider the pyranose form, and M. F. Politis and collaborators for providing us from courtesy the corresponding optimized geometries. We acknowledge support from the HPC resources of CCRT/CINES/IDRIS under the allocation 2013-[i2013081566] made by GENCI [Grand Equipement National de Calcul Intensif] as well as from the COST actions MP1002 Nano-IBCT, CM0805 Chemical Cosmos, and CM1204 XLIC. Amer chemical soc Washington}, abstract = {A number of complex organic molecules have been detected in the interstellar medium, as well as in meteorites or comets. Among them, some exobiologic-relevant molecules have attracted particular interest. In the hypothesis of an exogen transport of prebiotic building blocks at the origin of life, the survival of such species and particularly their resistance to the solar UV radiation or cosmic rays is a key issue. For that purpose, we have performed a theoretical approach of the charge transfer dynamics induced by collision of protons with nucleobases and the 2-deoxy-D-ribose sugar moiety in a wide collision energy range. Calculations have been carried out by means of ab initio quantum chemistry molecular methods and compared to previous theoretical results using carbon projectile ions. Qualitative trends can be exhibited on DNA or RNA building blocks damage, which may concern studies on prebiotic species under spatial radiation.}, ISSN = {1089-5639}, DOI = {10.1021/jp4102948}, URL = {://WOS:000329331700026}, year = {2013}, type= {Article}, } - M. Hellgren, E. Rasanen, and E. K. U. Gross, “Optimal control of strong-field ionization with time-dependent density-functional theory,” Physical Review A, vol. 88, iss. 1, 2013.
[Bibtex]@article{2.81, author = {Hellgren, M. and Rasanen, E. and Gross, E. K. U.}, title = {Optimal control of strong-field ionization with time-dependent density-functional theory}, journal = {Physical Review A}, volume = {88}, number = {1}, note = {ISI Document Delivery No.: 186ZA Times Cited: 4 Cited Reference Count: 27 Hellgren, Maria Rasanen, Esa Gross, E. K. U. Academy of Finland; European Community [280879]; COST Action [CM1204] This work was supported by the Academy of Finland and the European Community's FP7 through the CRONOS project, Grant No. 280879 and the COST Action CM1204 "XUV/X-ray light and fast ions for ultrafast chemistry (XLIC)". We are grateful to CSC-the Finnish IT Center for Science for computational resources. Amer physical soc College pk}, abstract = {We show that quantum optimal control theory (OCT) and time-dependent density-functional theory (TDDFT) can be combined to provide realistic femtosecond laser pulses for an enhanced ionization yield in few-electron systems. Using a one-dimensional model H-2 molecule as a test case, the optimized laser pulse from the numerically exact scheme is compared to pulses obtained from OCT+TDDFT within the TD exact-exchange (TDEXX) and the TD local-density approximation (TDLDA). We find that the TDDFT pulses produce an ionization yield of up to 50% when applied to the exact system. In comparison, pulses with a single frequency but the same fluence typically reach to yields around 5%-15%, unless the frequency is carefully tuned into a Fano-type resonance that leads to similar to 30% yield. On the other hand, optimization within the exact system alone leads to yields higher than 80%, demonstrating that correlation effects beyond the TDEXX and TDLDA can give rise to even more efficient ionization mechanisms.}, ISSN = {1050-2947}, DOI = {10.1103/PhysRevA.88.013414}, URL = {://WOS:000322083300005}, year = {2013}, type= {Article}, } - B. Y. Chang, S. Shin, A. Palacios, F. Martin, and I. R. Sola, “Ultrafast coherent control of giant oscillating molecular dipoles in the presence of static electric fields,” Journal of Chemical Physics, vol. 139, iss. 8, 2013.
[Bibtex]@article{2.95, author = {Chang, B. Y. and Shin, S. and Palacios, A. and Martin, F. and Sola, I. R.}, title = {Ultrafast coherent control of giant oscillating molecular dipoles in the presence of static electric fields}, journal = {Journal of Chemical Physics}, volume = {139}, number = {8}, note = {ISI Document Delivery No.: 211RO Times Cited: 1 Cited Reference Count: 39 Chang, Bo Y. Shin, Seokmin Palacios, Alicia Martin, Fernando Sola, Ignacio R. NRF; Korean government [2007-0056343, 2012M3C1A6035358]; Basic Science Research program; MEST [2010-0005143]; European Research Council XCHEM [290853]; European grant MC-RG ATTOTREND; European COST Action (CUSPFEL) [CM0702]; European COST Action (XLIC) [CM1204]; European ITN CORINF; MICINN (Spain) [CTQ2012-36184, FIS2010-15127, CSD 2007-00010]; ERA-Chemistry project [PIM2010EEC-00751] This work was supported by the NRF grant funded by the Korean government (2007-0056343 and 2012M3C1A6035358), the Basic Science Research program funded by MEST (2010-0005143), the Advanced Grant of the European Research Council XCHEM 290853, the European grant MC-RG ATTOTREND, the European COST Actions CM0702 (CUSPFEL) and CM1204 (XLIC), the European ITN CORINF, the MICINN Project Nos. CTQ2012-36184, FIS2010-15127, and CSD 2007-00010 (Spain), and the ERA-Chemistry project PIM2010EEC-00751. Amer inst physics Melville}, abstract = {We propose a scheme to generate electric dipole moments in homonuclear molecular cations by creating, with an ultrashort pump pulse, a quantum superposition of vibrational states on electronic states strongly perturbed by very strong static electric fields. By field-induced molecular stabilization, the dipoles can reach values as large as 50 Debyes and oscillate on a time-scale comparable to that of the slow vibrational motion. We show that both the electric field and the pump pulse parameters can be used to control the amplitude and period of the oscillation, while preventing the molecule from ionizing or dissociating. (C) 2013 AIP Publishing LLC.}, ISSN = {0021-9606}, DOI = {10.1063/1.4818878}, URL = {://WOS:000323928000032}, year = {2013}, type= {Article}, } - A. J. Galan, L. Argenti, and F. Martin, “The soft-photon approximation in infrared-laser-assisted atomic ionization by extreme-ultraviolet attosecond-pulse trains,” New Journal of Physics, vol. 15, 2013.
[Bibtex]@article{3.56, author = {Galan, A. J. and Argenti, L. and Martin, F.}, title = {The soft-photon approximation in infrared-laser-assisted atomic ionization by extreme-ultraviolet attosecond-pulse trains}, journal = {New Journal of Physics}, volume = {15}, note = {ISI Document Delivery No.: 247PC Times Cited: 1 Cited Reference Count: 83 Jimenez Galan, Alvaro Argenti, Luca Martin, Fernando European Research Council under the European Union [290853]; European COST Actions [CM0702, CM1204]; ERA-Chemistry [PIM2010EEC-00751]; Marie Curie ITN CORINF; MICINN (Spain) [FIS2010-15127, CSD 2007-00010] We thank Professor Alfred Maquet, Dr Richard Taieb and Dr Marcus Dahlstrom for fruitful discussions. We thank Mare Nostrum BSC and CCC-UAM (Centro de Computacion Cientifica, Universidad Autonoma de Madrid) for allocation of computer time. The research leading to these results has received funding from the European Research Council under the European Union's Seventh Framework Programme (FP7/2007-2013)/ERC grant agreement number 290853, the European COST Actions CM0702 and CM1204, the ERA-Chemistry project number PIM2010EEC-00751, the Marie Curie ITN CORINF and the MICINN projects numbers FIS2010-15127 and CSD 2007-00010 (Spain). Iop publishing ltd Bristol}, abstract = {We use the soft-photon approximation, formulated for finite pulses, to investigate the effects of the dressing pulse duration and intensity on simulated attosecond pump-probe experiments employing trains of attosecond extreme-ultraviolet pulses in conjunction with an IR probe pulse. We illustrate the validity of the approximation by comparing the modelled photoelectron distributions for the helium atom, in the photon energy region close to the N = 2 threshold, to the results from the direct solution of the time-dependent Schrodinger equation for two active electrons. Even in the presence of autoionizing states, the model accurately reproduces most of the background features of the ab initio photoelectron spectrum in the 1s channel. A splitting of the photoelectron harmonic signal along the polarization axis, in particular, is attributed to the finite duration of the probe pulse. Furthermore, we study the dependence of the sideband integrated signal on the pump-probe time delay for increasing IR field strengths. Starting at IR intensities of the order of similar to 1TW cm(-2), overtones in the sideband oscillations due to the exchange of three or more IR photons start to appear. We derive an analytical expression in the frequency-comb limit of the soft-photon model for the amplitude of all the sideband frequency components and show that these amplitudes oscillate as a function of the intensity of the IR field. In particular, we predict that the amplitude of the fundamental component with frequency 2 omega(IR), on which the rabitt optical reconstruction technique is based, changes sign periodically.}, ISSN = {1367-2630}, DOI = {10.1088/1367-2630/15/11/113009}, URL = {://WOS:000326629800003}, year = {2013}, type= {Article}, } - S. Maclot, D. G. Piekarski, A. Domaracka, A. Mery, V. Vizcaino, L. Adoui, F. Martin, M. Alcami, B. A. Huber, P. Rousseau, and S. Diaz-Tendero, “Dynamics of Glycine Dications in the Gas Phase: Ultrafast Intramolecular Hydrogen Migration versus Coulomb Repulsion,” Journal of Physical Chemistry Letters, vol. 4, iss. 22, pp. 3903-3909, 2013.
[Bibtex]@article{7.45, author = {Maclot, S. and Piekarski, D. G. and Domaracka, A. and Mery, A. and Vizcaino, V. and Adoui, L. and Martin, F. and Alcami, M. and Huber, B. A. and Rousseau, P. and Diaz-Tendero, S.}, title = {Dynamics of Glycine Dications in the Gas Phase: Ultrafast Intramolecular Hydrogen Migration versus Coulomb Repulsion}, journal = {Journal of Physical Chemistry Letters}, volume = {4}, number = {22}, pages = {3903-3909}, note = {ISI Document Delivery No.: 259WS Times Cited: 3 Cited Reference Count: 43 Maclot, Sylvain Grzegorz Piekarski, Dariusz Domaracka, Alicja Mery, Alain Vizcaino, Violaine Adoui, Lamri Martin, Fernando Alcami, Manuel Huber, Bernd A. Rousseau, Patrick Diaz-Tendero, Sergio CNRS PICS-05356 program; ANR [PIBALE/ANR-09-BLAN-013001]; Conseil Regional de Basse-Normandie; Erasmus Mundus program of the European Union [FPA 2010-0147]; FPI of the Universidad Autonoma de Madrid; "Ramon y Cajal" program of the Spanish Ministerio de Educacion y Ciencia; [CTQ2010-17006]; [FIS2010-15127]; [CSD 2007-00010]; [S2009/MAT172] The experimental studies have been performed at the ARIBE facility, the low-energy ion beam facility of GANIL (Caen, France). Financial support received from the CNRS PICS-05356 program, the ANR Programme Blanc PIBALE/ANR-09-BLAN-013001, and the Conseil Regional de Basse-Normandie is gratefully acknowledged. Research was conducted in the scope of the International Associated Laboratory (LIA) "Fragmentation DYNAmics of complex MOlecular systems - DYNAMO" and in the COST actions XLIC (CM1204) and Nano-IBCT (MP1002). This work was partially supported by the Projects CTQ2010-17006, FIS2010-15127 (MICINN), CSD 2007-00010, and S2009/MAT1726 (CAM). D.G.P. acknowledges the support of the Erasmus Mundus program of the European Union (FPA 2010-0147) and the FPI doctorate grant of the Universidad Autonoma de Madrid. S.D.-T. gratefully acknowledges the "Ramon y Cajal" program of the Spanish Ministerio de Educacion y Ciencia. We also acknowledge the generous allocation of computer time at the Centro de Computacion Cientfica at the Universidad Autonoma de Madrid (CCC-UAM). Amer chemical soc Washington}, abstract = {We present a combined experimental and theoretical study of the complex dynamics of excited doubly ionized glycine molecules in the gas phase. Multicoincidence mass spectroscopic techniques together with ab initio molecular dynamics simulations and density functional theory calculations allow us to show that an ultrafast intramolecular hydrogen migration (similar to 30 fs) appears in competiton with the expected Coulomb repulsion.}, ISSN = {1948-7185}, DOI = {10.1021/jz4020234}, URL = {://WOS:000327557600015}, year = {2013}, type= {Article}, } - A. Fischer, A. Sperl, P. Corlin, M. Schonwald, H. Rietz, A. Palacios, A. Gonzalez-Castrillo, F. Martin, T. Pfeifer, J. Ullrich, A. Senftleben, and R. Moshammer, “Electron Localization Involving Doubly Excited States in Broadband Extreme Ultraviolet Ionization of H-2,” Physical Review Letters, vol. 110, iss. 21, 2013.
[Bibtex]@article{7.52, author = {Fischer, A. and Sperl, A. and Corlin, P. and Schonwald, M. and Rietz, H. and Palacios, A. and Gonzalez-Castrillo, A. and Martin, F. and Pfeifer, T. and Ullrich, J. and Senftleben, A. and Moshammer, R.}, title = {Electron Localization Involving Doubly Excited States in Broadband Extreme Ultraviolet Ionization of H-2}, journal = {Physical Review Letters}, volume = {110}, number = {21}, note = {ISI Document Delivery No.: 148PI Times Cited: 13 Cited Reference Count: 22 Fischer, Andreas Sperl, Alexander Coerlin, Philipp Schoenwald, Michael Rietz, Helga Palacios, Alicia Gonzalez-Castrillo, Alberto Martin, Fernando Pfeifer, Thomas Ullrich, Joachim Senftleben, Arne Moshammer, Robert European Research Council [XCHEM 290853]; European grant MC-RG ATTOTREND; European grant ITN CORINF; European COST Actions [CM0702, CM1204]; MICINN [FIS2010-15127, CSD 2007-00010]; ERA-Chemistry project [PIM2010EEC-00751] We thank K. Simeonidis for his great contribution in setting up the experiment and B. Feuerstein for fruitful discussions. A. G.-C., A. P., and F. M. acknowledge allocation of computer time by CCC-UAM and BSC Mare Nostrum and financial support from the Advanced Grant of the European Research Council XCHEM 290853, the European grants MC-RG ATTOTREND and ITN CORINF, the European COST Actions CM0702 (CUSPFEL) and CM1204 (XLIC), the MICINN projects No. FIS2010-15127 and No. CSD 2007-00010, and the ERA-Chemistry project No. PIM2010EEC-00751. Amer physical soc College pk}, abstract = {Dissociative single ionization of H-2 induced by extreme ultraviolet photons from an attosecond pulse train has been studied in a kinematically complete experiment. Depending on the electron kinetic energy and the alignment of the molecule with respect to the laser polarization axis, we observe pronounced asymmetries in the relative emission directions of the photoelectron and the H+ ion. The energy-dependent asymmetry pattern is explained by a semiclassical model and further validated by fully quantum mechanical calculations, both in very good agreement with the experiment.}, ISSN = {0031-9007}, DOI = {10.1103/PhysRevLett.110.213002}, URL = {://WOS:000319257200003}, year = {2013}, type= {Article}, }
PUBLICATION ACCEPTED FOR THE SPECIAL ISSUE IN PCCP
OTHER RELEVANT PUBLICATIONS FROM PARTICIPANTS IN THE COST XLIC ACTION PUBLISHED IN 2017
- R. C. Couto, V. V. Cruz, E. Ertan, S. Eckert, M. Fondell, M. Dantz, B. Kennedy, T. Schmitt, A. Pietzsch, F. F. Guimaraes, H. Agren, F. Gel’mukhanov, M. Odelius, V. Kimberg, and A. Fohlisch, “Selective gating to vibrational modes through resonant X-ray scattering,” Nature Communications, vol. 8, 2017.
[Bibtex]@article{11.5, author = {Couto, R. C. and Cruz, V. V. and Ertan, E. and Eckert, S. and Fondell, M. and Dantz, M. and Kennedy, B. and Schmitt, T. and Pietzsch, A. and Guimaraes, F. F. and Agren, H. and Gel'mukhanov, F. and Odelius, M. and Kimberg, V. and Fohlisch, A.}, title = {Selective gating to vibrational modes through resonant X-ray scattering}, journal = {Nature Communications}, volume = {8}, note = {ISI Document Delivery No.: EI5NN Times Cited: 0 Cited Reference Count: 31 Couto, Rafael C. Cruz, Vinicius V. Ertan, Emelie Eckert, Sebastian Fondell, Mattis Dantz, Marcus Kennedy, Brian Schmitt, Thorsten Pietzsch, Annette Guimaraes, Freddy F. Agren, Hans Gel'mukhanov, Faris Odelius, Michael Kimberg, Victor Fohlisch, Alexander Swedish Research Council (VR); Knut and Alice Wallenberg foundation [KAW-2013.0020]; Carl Tryggers foundation; Conselho Nacional de Desenvolvimento Cientifico e Tecnologico (CNPq-Brazil); Russian Science Foundation [16-12-10109]; Swiss National Science Foundation within the D-A-CH programme [200021L 141325]; ERC-ADG Advanced Investigator Grant [669531]; Helmholtz Virtual Institute [VI419] This work was supported by the Swedish Research Council (VR), The Knut and Alice Wallenberg foundation (Grant No. KAW-2013.0020), the Carl Tryggers foundation. R.C.C. and V.V.C. acknowledge the Conselho Nacional de Desenvolvimento Cientifico e Tecnologico (CNPq-Brazil); F.G. and V.K. acknowledge the Russian Science Foundation (project 16-12-10109); M.D. and T.S. acknowledge the funding from the Swiss National Science Foundation within the D-A-CH programme (SNSF Research Grant 200021L 141325). S.E. and A.F. acknowledge funding from the ERC-ADG-2014 Advanced Investigator Grant no. 669531 EDAX under the Horizon 2020 EU Framework, Programme for Research and Innovation. M.O. and A.F. acknowledge partial funding by the Helmholtz Virtual Institute VI419 'Dynamic Pathways in Multidimensional Landscapes'. The calculations were performed on resources provided by the Swedish National Infrastructure for Computing (SNIC). Nature publishing group London}, abstract = {The dynamics of fragmentation and vibration of molecular systems with a large number of coupled degrees of freedom are key aspects for understanding chemical reactivity and properties. Here we present a resonant inelastic X-ray scattering (RIXS) study to show how it is possible to break down such a complex multidimensional problem into elementary components. Local multimode nuclear wave packets created by X-ray excitation to different core-excited potential energy surfaces (PESs) will act as spatial gates to selectively probe the particular ground-state vibrational modes and, hence, the PES along these modes. We demonstrate this principle by combining ultra-high resolution RIXS measurements for gas-phase water with state-of-the-art simulations.}, ISSN = {2041-1723}, DOI = {10.1038/ncomms14165}, URL = {://WOS:000392541700001}, year = {2017}, type= {Article}, } - T. Takanashi, N. V. Golubev, C. Callegari, H. Fukuzawa, K. Motomura, D. Iablonskyi, Y. Kumagai, S. Mondal, T. Tachibana, K. Nagaya, T. Nishiyama, K. Matsunami, P. Johnsson, P. Piseri, G. Sansone, A. Dubrouil, M. Reduzzi, P. Carpeggiani, C. Vozzi, M. Devetta, M. Negro, D. Facciala, F. Calegari, A. Trabattoni, M. C. Castrovilli, Y. Ovcharenko, M. Mudrich, F. Stienkemeier, M. Coreno, M. Alagia, B. Schutte, N. Berrah, O. Plekan, P. Finetti, C. Spezzani, E. Ferrari, E. Allaria, G. Penco, C. Serpico, G. De Ninno, B. Diviacco, S. Di Mitri, L. Giannessi, G. Jabbari, K. C. Prince, L. S. Cederbaum, P. V. Demekhin, A. I. Kuleff, and K. Ueda, “Time-Resolved Measurement of Interatomic Coulombic Decay Induced by Two-Photon Double Excitation of Ne-2,” Physical Review Letters, vol. 118, iss. 3, 2017.
[Bibtex]@article{7.5, author = {Takanashi, T. and Golubev, N. V. and Callegari, C. and Fukuzawa, H. and Motomura, K. and Iablonskyi, D. and Kumagai, Y. and Mondal, S. and Tachibana, T. and Nagaya, K. and Nishiyama, T. and Matsunami, K. and Johnsson, P. and Piseri, P. and Sansone, G. and Dubrouil, A. and Reduzzi, M. and Carpeggiani, P. and Vozzi, C. and Devetta, M. and Negro, M. and Facciala, D. and Calegari, F. and Trabattoni, A. and Castrovilli, M. C. and Ovcharenko, Y. and Mudrich, M. and Stienkemeier, F. and Coreno, M. and Alagia, M. and Schutte, B. and Berrah, N. and Plekan, O. and Finetti, P. and Spezzani, C. and Ferrari, E. and Allaria, E. and Penco, G. and Serpico, C. and De Ninno, G. and Diviacco, B. and Di Mitri, S. and Giannessi, L. and Jabbari, G. and Prince, K. C. and Cederbaum, L. S. and Demekhin, P. V. and Kuleff, A. I. and Ueda, K.}, title = {Time-Resolved Measurement of Interatomic Coulombic Decay Induced by Two-Photon Double Excitation of Ne-2}, journal = {Physical Review Letters}, volume = {118}, number = {3}, note = {ISI Document Delivery No.: EI2AX Times Cited: 0 Cited Reference Count: 41 Takanashi, T. Golubev, N. V. Callegari, C. Fukuzawa, H. Motomura, K. Iablonskyi, D. Kumagai, Y. Mondal, S. Tachibana, T. Nagaya, K. Nishiyama, T. Matsunami, K. Johnsson, P. Piseri, P. Sansone, G. Dubrouil, A. Reduzzi, M. Carpeggiani, P. Vozzi, C. Devetta, M. Negro, M. Facciala, D. Calegari, F. Trabattoni, A. Castrovilli, M. C. Ovcharenko, Y. Mudrich, M. Stienkemeier, F. Coreno, M. Alagia, M. Schuette, B. Berrah, N. Plekan, O. Finetti, P. Spezzani, C. Ferrari, E. Allaria, E. Penco, G. Serpico, C. De Ninno, G. Diviacco, B. Di Mitri, S. Giannessi, L. Jabbari, G. Prince, K. C. Cederbaum, L. S. Demekhin, Ph. V. Kuleff, A. I. Ueda, K. Ministry of Education, Culture, Sports, Science, and Technology of Japan (MEXT); MEXT; Japan Society for the Promotion of Science (JSPS) [20310055, 21244062]; Cooperative Research Program of "Network Joint Research Center for Materials and Devices: Dynamic Alliance for Open Innovation Bridging Human, Environment and Materials"; Swedish Research Council; Swedish Foundation for Strategic Research; ERC [307964, 637756]; State of Hesse LOEWE focus-project ELCH; European Research Council (ERC) [692657]; Deutsche Forschungsgemeinschaft [Forschergruppe FOR 1789, SPP 1840/1 QUTIF]; European Union [641789]; DOE-SC-BES [DE-SC0012376]; Italian Ministry of Education, Universities and Research (MIUR) (ELI project-ESFRI Roadmap; PRIN NOXSS) This work was supported by the X-ray Free Electron Laser Priority Strategy Program of the Ministry of Education, Culture, Sports, Science, and Technology of Japan (MEXT); by the Grant-in-Aid for the Global COE Program 'the Next Generation of Physics, Spun from Universality and Emergence' from the MEXT; by the Grants-in-Aid (No. 20310055 and No. 21244062) from the Japan Society for the Promotion of Science (JSPS); by the Cooperative Research Program of "Network Joint Research Center for Materials and Devices: Dynamic Alliance for Open Innovation Bridging Human, Environment and Materials"; by the Swedish Research Council and the Swedish Foundation for Strategic Research; by the ERC Starting Research Grant UDYNI No. 307964; by the State of Hesse LOEWE focus-project ELCH; by the European Research Council (ERC) Advanced Investigator Grant No. 692657; by the Deutsche Forschungsgemeinschaft (Forschergruppe FOR 1789 and SPP 1840/1 QUTIF); by the European Union Horizon 2020 research and innovation programme under the Marie Sklodowska-Curie grant agreement No. 641789 "MEDEA" (Molecular Electron Dynamics investigated by IntensE Fields and Attosecond Pulses); by the DOE-SC-BES under Award No. DE-SC0012376; by the ERC Starting Research Grant STARLIGHT No. 637756; and by the Italian Ministry of Education, Universities and Research (MIUR) (ELI project-ESFRI Roadmap; PRIN NOXSS). Amer physical soc College pk}, abstract = {The hitherto unexplored two-photon doubly excited states [Ne* (2p(-1)3s)](2) were experimentally identified using the seeded, fully coherent, intense extreme ultraviolet free-electron laser FERMI. These states undergo ultrafast interatomic Coulombic decay (ICD), which predominantly produces singly ionized dimers. In order to obtain the rate of ICD, the resulting yield of Ne-2(+) ions was recorded as a function of delay between the extreme ultraviolet pump and UV probe laser pulses. The extracted lifetimes of the long-lived doubly excited states, 390(-130/+450) fs, and of the short-lived ones, less than 150 fs, are in good agreement with ab initio quantum mechanical calculations.}, ISSN = {0031-9007}, DOI = {10.1103/PhysRevLett.118.033202}, URL = {://WOS:000392289600004}, year = {2017}, type= {Article}, }
OTHER RELEVANT PUBLICATIONS FROM PARTICIPANTS IN THE COST XLIC ACTION PUBLISHED IN 2016
- X. Y. Chen, S. A. Ruider, R. W. Hartmann, L. Gonzalez, and N. Maulide, “Metal-Free meta-Selective Alkyne Oxyarylation with Pyridine N-Oxides: Rapid Assembly of Metyrapone Analogues,” Angewandte Chemie-International Edition, vol. 55, iss. 49, pp. 15424-15428, 2016.
[Bibtex]@article{11.2, author = {Chen, X. Y. and Ruider, S. A. and Hartmann, R. W. and Gonzalez, L. and Maulide, N.}, title = {Metal-Free meta-Selective Alkyne Oxyarylation with Pyridine N-Oxides: Rapid Assembly of Metyrapone Analogues}, journal = {Angewandte Chemie-International Edition}, volume = {55}, number = {49}, pages = {15424-15428}, note = {ISI Document Delivery No.: ED9WL Times Cited: 0 Cited Reference Count: 63 Chen, Xiangyu Ruider, Stefan A. Hartmann, Rolf W. Gonzalez, Leticia Maulide, Nuno University of Vienna; ERC (StG FLATOUT); Vienna Scientific Cluster (VSC) We are grateful to the University of Vienna, the ERC (StG FLATOUT), and the Vienna Scientific Cluster (VSC) for support of this research. We thank A. Roller (UVienna) for X-ray crystallographic analysis and A. Muhammad (Helmholtz Center for Pharmaceutical Research) for biological testing. Wiley-v c h verlag gmbh Weinheim}, abstract = {An efficient metal-free oxyarylation of electron-poor alkynes with pyridine N-oxides has been developed. This transformation affords meta-substituted pyridines analogous to the drug metyrapone in high regioselectivities. Density functional theory (DFT) calculations provided important insight into the mechanism. Evaluation of the inhibitory properties revealed the most active CYP11B1 inhibitor of these derivatives, with two-digit nanomolar inhibitory activity akin to that of metyrapone.}, ISSN = {1433-7851}, DOI = {10.1002/anie.201607988}, URL = {://WOS:000389224000046}, year = {2016}, type= {Article}, } - M. K. Etherington, J. Gibson, H. F. Higginbotham, T. J. Penfold, and A. P. Monkman, “Revealing the spin-vibronic coupling mechanism of thermally activated delayed fluorescence,” Nature Communications, vol. 7, 2016.
[Bibtex]@article{11.5, author = {Etherington, M. K. and Gibson, J. and Higginbotham, H. F. and Penfold, T. J. and Monkman, A. P.}, title = {Revealing the spin-vibronic coupling mechanism of thermally activated delayed fluorescence}, journal = {Nature Communications}, volume = {7}, note = {ISI Document Delivery No.: ED4ET Times Cited: 0 Cited Reference Count: 39 Etherington, Marc K. Gibson, Jamie Higginbotham, Heather F. Penfold, Thomas J. Monkman, Andrew P. EU's Horizon [641725]; EPSRC [EP/L02621X/1, EP/N028511/1] A.P.M. acknowledges the EU's Horizon 2020 for funding the PHEBE project under grant No. 641725 and also the EPSRC for funding under grant number EP/L02621X/1. T.J.P. acknowledges the EPSRC, Project EP/N028511/1 for funding. Nature publishing group London}, abstract = {Knowing the underlying photophysics of thermally activated delayed fluorescence (TADF) allows proper design of high efficiency organic light-emitting diodes. We have proposed a model to describe reverse intersystem crossing (rISC) in donor-acceptor charge transfer molecules, where spin-orbit coupling between singlet and triplet states is mediated by one of the local triplet states of the donor (or acceptor). This second order, vibronically coupled mechanism describes the basic photophysics of TADF. Through a series of measurements, whereby the energy ordering of the charge transfer (CT) excited states and the local triplet are tuned in and out of resonance, we show that TADF reaches a maximum at the resonance point, substantiating our model of rISC. Moreover, using photoinduced absorption, we show how the populations of both singlet and triplet CT states and the local triplet state change in and out of resonance. Our vibronic coupling rISC model is used to predict this behaviour and describes how rISC and TADF are affected by external perturbation.}, ISSN = {2041-1723}, DOI = {10.1038/ncomms13680}, URL = {://WOS:000388801100001}, year = {2016}, type= {Article}, } - S. Ulstrup, A. G. Cabo, J. A. Miwa, J. M. Riley, S. S. Gronborg, J. C. Johannsen, C. Cacho, O. Alexander, R. T. Chapman, E. Springate, M. Bianchi, M. Dendzik, J. V. Lauritsen, P. D. C. King, and P. Hofmann, “Ultrafast Band Structure Control of a Two-Dimensional Heterostructure,” Acs Nano, vol. 10, iss. 6, pp. 6315-6322, 2016.
[Bibtex]@article{12.6, author = {Ulstrup, S. and Cabo, A. G. and Miwa, J. A. and Riley, J. M. and Gronborg, S. S. and Johannsen, J. C. and Cacho, C. and Alexander, O. and Chapman, R. T. and Springate, E. and Bianchi, M. and Dendzik, M. and Lauritsen, J. V. and King, P. D. C. and Hofmann, P.}, title = {Ultrafast Band Structure Control of a Two-Dimensional Heterostructure}, journal = {Acs Nano}, volume = {10}, number = {6}, pages = {6315-6322}, note = {ISI Document Delivery No.: DQ1PU Times Cited: 4 Cited Reference Count: 37 Ulstrup, Soren Cabo, Antonija Grubisic Miwa, Jill A. Riley, Jonathon M. Gronborg, Signe S. Johannsen, Jens C. Cacho, Cephise Alexander, Oliver Chapman, Richard T. Springate, Emma Bianchi, Marco Dendzik, Maciej Lauritsen, Jeppe V. King, Phil D. C. Hofmann, Philip VILLUM foundation; Lundbeck foundation; EPSRC [EP/I031014/1, EP/L505079/1]; Royal Society; Swiss National Science Foundation (NSF); Danish Council for Independent Research, Natural Sciences under the Sapere Aude program [DFF-4002-00029, DFF-4090-00125]; STFC We thank Phil Rice for technical support during the Artemis beamtime. We gratefully acknowledge funding from the VILLUM foundation, the Lundbeck foundation, EPSRC (Grant Nos. EP/I031014/1 and EP/L505079/1), The Royal Society and the Swiss National Science Foundation (NSF). P.H. and S.U. acknowledge financial support from the Danish Council for Independent Research, Natural Sciences under the Sapere Aude program (Grant Nos. DFF-4002-00029 and DFF-4090-00125). Access to the Artemis Facility was funded by STFC. Data underpinning this publication can be accessed at http://dx.doi.org/10.17630/2898c6e7-00ba-44fe-9ca2-cb08501a6bca. Amer chemical soc Washington}, abstract = {The electronic structure of two-dimensional (2D) semiconductors can be significantly altered by screening effects, either from free charge carriers in the material or by environmental screening from the surrounding medium. The physical properties of 2D semiconductors placed in a heterostructure with other 2D materials are therefore governed by a complex interplay of both intra- and interlayer interactions. Here, using time- and angle-resolved photo emission, we are able to isolate both the layer-resolved band structure and, more importantly, the transient band structure evolution of a model 2D heterostructure formed of a single layer of MoS2 on graphene. Our results reveal a pronounced renormalization of the quasiparticle gap of the MoS2 layer. Following optical excitation, the band gap is reduced by up to similar to 400 meV on femtosecond time scales due to a persistence of strong electronic interactions despite the environmental screening by the n -doped graphene. This points to a large degree of tunability of both the electronic structure and the electron dynamics for 2D semiconductors embedded in a van der Waals-bonded heterostructure.}, ISSN = {1936-0851}, DOI = {10.1021/acsnano.6b02622}, URL = {://WOS:000378973700081}, year = {2016}, type= {Article}, } - V. C. de Medeiros, R. B. de Andrade, E. F. V. Leitao, E. Ventura, G. F. Bauerfeldt, M. Barbatti, and S. A. do Monte, “Photochemistry of CH3Cl: Dissociation and CH center dot center dot center dot Cl Hydrogen Bond Formation,” Journal of the American Chemical Society, vol. 138, iss. 1, pp. 272-280, 2016.
[Bibtex]@article{13.0, author = {de Medeiros, V. C. and de Andrade, R. B. and Leitao, E. F. V. and Ventura, E. and Bauerfeldt, G. F. and Barbatti, M. and do Monte, S. A.}, title = {Photochemistry of CH3Cl: Dissociation and CH center dot center dot center dot Cl Hydrogen Bond Formation}, journal = {Journal of the American Chemical Society}, volume = {138}, number = {1}, pages = {272-280}, note = {ISI Document Delivery No.: DB2FG Times Cited: 0 Cited Reference Count: 61 de Medeiros, Vanessa C. de Andrade, Railton B. Leitao, Ezequiel F. V. Ventura, Elizete Bauerfeldt, Glauco F. Barbatti, Mario do Monte, Silmar A. CNPq; CAPES; FINEP; A*MIDEX - French Government "Investissements d'Avenir" program [ANR-11-IDEX-0001-02] The authors are thankful to CNPq, CAPES, and FINEP for financial support. MB thanks the support of the A*MIDEX grant (No. ANR-11-IDEX-0001-02) funded by the French Government "Investissements d'Avenir" program. Amer chemical soc Washington}, abstract = {State-of-the-art electronic structure calculations (MR-CISD) are used to map five different dissociation channels of CH3Cl along the C-Cl coordinate: (i) CH3((X) over tilde (2)A(2)'') + Cl(P-2), (ii) CH3(3s(2)A(1)') + Cl(P-2), (iii) CH3+((1)A(1)' + Cl-(S-1), (iv) CH3(3p(2)E ') + Cl(P-2), and (v) CH3(3p(2)A(2)'') + Cl(P-2). By the first time these latter four dissociation channels, accessible upon VUV absorption, are described. The corresponding dissociation limits, obtained at the MR-CISD+Q level, are 3.70, 9.50, 10.08, 10.76, and 11.01 eV. The first channel can be accessed through n sigma* and n3s states, while the second channel can be accessed through n(e)3s, n(e)3p(sigma) and sigma 3s states. The third channel, corresponding to the CH3+ + Cl- ion-pair, is accessed through n(e)3p(e) states. The fourth is accessed through n(e)3p(e), n(e)3p(sigma), and sigma 3p(sigma), while the fifth through sigma 3p(e) and sigma(CH)sigma* states. The population of the diverse channels is controlled by two geometrical spots, where intersections between multiple states allow a cascade of nonadiabatic events. The ion-pair dissociation occurs through formation of CH3+center dot center dot center dot Cl- and H2CH+center dot center dot center dot Cl- intermediate complexes bound by 3.69 and 4.65 eV. The enhanced stability of the H2CH+center dot center dot center dot Cl- complex is due to a CH center dot center dot center dot Cl hydrogen bond. A time-resolved spectroscopic setup is proposed to detect those complexes.}, ISSN = {0002-7863}, DOI = {10.1021/jacs.5b10573}, URL = {://WOS:000368323100043}, year = {2016}, type= {Article}, } - N. M. Freitag, L. A. Chizhova, P. Nemes-Incze, C. R. Woods, R. V. Gorbachev, Y. Cao, A. K. Geim, K. S. Novoselov, J. Burgdorfer, F. Libisch, and M. Morgenstern, “Electrostatically Confined Monolayer Graphene Quantum Dots with Orbital and Valley Splittings,” Nano Letters, vol. 16, iss. 9, pp. 5798-5805, 2016.
[Bibtex]@article{13.6, author = {Freitag, N. M. and Chizhova, L. A. and Nemes-Incze, P. and Woods, C. R. and Gorbachev, R. V. and Cao, Y. and Geim, A. K. and Novoselov, K. S. and Burgdorfer, J. and Libisch, F. and Morgenstern, M.}, title = {Electrostatically Confined Monolayer Graphene Quantum Dots with Orbital and Valley Splittings}, journal = {Nano Letters}, volume = {16}, number = {9}, pages = {5798-5805}, note = {ISI Document Delivery No.: DW1OI Times Cited: 0 Cited Reference Count: 59 Freitag, Nils M. Chizhova, Larisa A. Nemes-Incze, Peter Woods, Colin R. Gorbachev, Roman V. Cao, Yang Geim, Andre K. Novoselov, Kostya S. Burgdoerfer, Joachim Libisch, Florian Morgenstern, Markus Graphene Flagship [NECTICT-604391]; German Science foundation [Li 1050-2/2, SPP-1459]; Austrian Fonds zur Forderung der wissenschaftlichen Forschung (FWF) [SFB 041-ViCom]; doctoral college Solids4Fun [W1243]; EPSRC; Royal Society; U.S. Army Research Office; U.S. Navy Research Office; U.S. Airforce Research Office; ERC; Lloyd's Register Foundation The authors thank C. Stampfer, R. Bindel, M. Liebmann and K. Flohr for prolific discussions, as well as C. Holl for contributions to the Poisson calculations and A. Georgi for assisting the measurements. N.M.F., P.N., and M.M. gratefully acknowledge support from the Graphene Flagship (Contract No. NECTICT-604391) and the German Science foundation (Li 1050-2/2 through SPP-1459). L.A.C., J.B., and F.L. from the Austrian Fonds zur Forderung der wissenschaftlichen Forschung (FWF) through the SFB 041-ViCom and doctoral college Solids4Fun (W1243). Calculations were performed on the Vienna Scientific Cluster. R.V.G., A.K.G., and K.S.N. also acknowledge support from EPSRC (Towards Engineering Grand Challenges and Fellowship programs), the Royal Society, U.S. Army Research Office, U.S. Navy Research Office, and U.S. Airforce Research Office. K.S.N. is also grateful to ERC for support via Synergy grant Hetero2D. A.K.G. was supported by Lloyd's Register Foundation. Amer chemical soc Washington}, abstract = {The electrostatic confinement of massless charge carriers is hampered by Klein tunneling. Circumventing this problem in graphene mainly relies on carving out nanostructures or applying electric displacement fields to open a band gap in bilayer graphene. So far, these approaches suffer from edge disorder or insufficiently controlled localization of electrons. Here we realize an alternative strategy in monolayer graphene, by combining a homogeneous magnetic field and electrostatic confinement. Using the tip of a scanning tunneling microscope, we induce a confining potential in the Landau gaps of bulk graphene without the need for physical edges. Gating the localized states toward the Fermi energy leads to regular charging sequences with more than 40 Coulomb peaks exhibiting typical addition energies of 7-20 meV. Orbital splittings of 4-10 meV and a valley splitting of about 3 meV for the first orbital state can be deduced. These experimental observations are quantitatively reproduced by tight binding calculations, which include the interactions of the graphene with the aligned hexagonal boron nitride substrate. The demonstrated confinement approach appears suitable to create quantum dots with well-defined wave function properties beyond the reach of traditional techniques.}, ISSN = {1530-6984}, DOI = {10.1021/acs.nanolett.6b02548}, URL = {://WOS:000383412100071}, year = {2016}, type= {Article}, } - P. Ares, F. Aguilar-Galindo, D. Rodriguez-San-Miguel, D. A. Aldave, S. Diaz-Tendero, M. Alcami, F. Martin, J. Gomez-Herrero, and F. Zamora, “Mechanical Isolation of Highly Stable Antimonene under Ambient Conditions,” Advanced Materials, vol. 28, iss. 30, p. 6332-+, 2016.
[Bibtex]@article{18.96, author = {Ares, P. and Aguilar-Galindo, F. and Rodriguez-San-Miguel, D. and Aldave, D. A. and Diaz-Tendero, S. and Alcami, M. and Martin, F. and Gomez-Herrero, J. and Zamora, F.}, title = {Mechanical Isolation of Highly Stable Antimonene under Ambient Conditions}, journal = {Advanced Materials}, volume = {28}, number = {30}, pages = {6332-+}, note = {ISI Document Delivery No.: DU8QZ Times Cited: 3 Cited Reference Count: 29 Ares, Pablo Aguilar-Galindo, Fernando Rodriguez-San-Miguel, David Aldave, Diego A. Diaz-Tendero, Sergio Alcami, Manuel Martin, Fernando Gomez-Herrero, Julio Zamora, Felix MINECO [CSD2010-00024, MAT2013-46753-C2-1, MAT2013-46753-C2-2, FIS2013-42002-R, CTQ2013-43698-P]; CAM project NANOFRONTMAG-CM [S2013/MIT-2850]; "Ramon y Cajal" programme; Spanish Ministry of Economy and Competitiveness through the "Maria de Maeztu" Programme for Units of Excellence in RD [MDM-2014-0377] This work was supported by MINECO projects Consolider CSD2010-00024, MAT2013-46753-C2-1 and 2, FIS2013-42002-R and CTQ2013-43698-P, and CAM project NANOFRONTMAG-CM (Grant No. S2013/MIT-2850). The authors acknowledge the allocation of computer time at the Centro de Computacion Cientifica at the Universidad Autonoma de Madrid (CCC-UAM) and the Red Espanola de Supercomputacion (RES). S.D.-T. acknowledges support from the "Ramon y Cajal" programme. Spanish Ministry of Economy and Competitiveness through the "Maria de Maeztu" Programme for Units of Excellence in R&D (MDM-2014-0377). The authors acknowledge Dr. C. Munuera for her kind support with the preparation of the gold substrates. Wiley-v c h verlag gmbh Weinheim}, abstract = {Antimonene fabricated by mechanical exfoliation is highly stable under atmospheric conditions over periods of months and even when immersed in water. Density functional theory confirms the experiments and predicts an electronic gap of approximate to 1 eV. These results highlight the use of antimonene for optoelectronics applications.}, ISSN = {0935-9648}, DOI = {10.1002/adma.201602128}, URL = {://WOS:000382480100004}, year = {2016}, type= {Article}, } - T. Gorkhover, S. Schorb, R. Coffee, M. Adolph, L. Foucar, D. Rupp, A. Aquila, J. D. Bozek, S. W. Epp, B. Erk, L. Gumprecht, L. Holmegaard, A. Hartmann, R. Hartmann, G. Hauser, P. Holl, A. Homke, P. Johnsson, N. Kimmel, K. U. Kuhnel, M. Messerschmidt, C. Reich, A. Rouzee, B. Rudek, C. Schmidt, J. Schulz, H. Soltau, S. Stern, G. Weidenspointner, B. White, J. Kupper, L. Struder, I. Schlichting, J. Ullrich, D. Rolles, A. Rudenko, T. Moller, and C. Bostedt, “Femtosecond and nanometre visualization of structural dynamics in superheated nanoparticles,” Nature Photonics, vol. 10, iss. 2, p. 93-+, 2016.
[Bibtex]@article{32.4, author = {Gorkhover, T. and Schorb, S. and Coffee, R. and Adolph, M. and Foucar, L. and Rupp, D. and Aquila, A. and Bozek, J. D. and Epp, S. W. and Erk, B. and Gumprecht, L. and Holmegaard, L. and Hartmann, A. and Hartmann, R. and Hauser, G. and Holl, P. and Homke, A. and Johnsson, P. and Kimmel, N. and Kuhnel, K. U. and Messerschmidt, M. and Reich, C. and Rouzee, A. and Rudek, B. and Schmidt, C. and Schulz, J. and Soltau, H. and Stern, S. and Weidenspointner, G. and White, B. and Kupper, J. and Struder, L. and Schlichting, I. and Ullrich, J. and Rolles, D. and Rudenko, A. and Moller, T. and Bostedt, C.}, title = {Femtosecond and nanometre visualization of structural dynamics in superheated nanoparticles}, journal = {Nature Photonics}, volume = {10}, number = {2}, pages = {93-+}, note = {ISI Document Delivery No.: DC6HT Times Cited: 0 Cited Reference Count: 31 Gorkhover, Tais Schorb, Sebastian Coffee, Ryan Adolph, Marcus Foucar, Lutz Rupp, Daniela Aquila, Andrew Bozek, John D. Epp, Sascha W. Erk, Benjamin Gumprecht, Lars Holmegaard, Lotte Hartmann, Andreas Hartmann, Robert Hauser, Guenter Holl, Peter Hoemke, Andre Johnsson, Per Kimmel, Nils Kuehnel, Kai-Uwe Messerschmidt, Marc Reich, Christian Rouzee, Arnaud Rudek, Benedikt Schmidt, Carlo Schulz, Joachim Soltau, Heike Stern, Stephan Weidenspointner, Georg White, Bill Kuepper, Jochen Strueder, Lothar Schlichting, Ilme Ullrich, Joachim Rolles, Daniel Rudenko, Artem Moeller, Thomas Bostedt, Christoph Peter Ewald fellowship from the Volkswagen Foundation; US Department of Energy, Office of Science, Office of Basic Energy Sciences, Division of Chemical, Geological and Biological Sciences [DE-AC02-06CH11357, DE-AC02-76SF00515, DE-FG02-86ER13491]; BMBF [05K10KT2, 05K13KT2, DFG BO3169/2-2]; Swedish Research Council; Swedish Foundation for Strategic Research; National Science Foundation [1231306]; Max Planck Society within the ASG at CFEL T.G. acknowledges a Peter Ewald fellowship from the Volkswagen Foundation. Parts of this research were carried out at the Linac Coherent Light Source (LCLS) at the SLAC National Accelerator Laboratory. LCLS is an Office of Science User Facility operated for the US Department of Energy Office of Science by Stanford University. This work is supported by the US Department of Energy, Office of Science, Office of Basic Energy Sciences, Division of Chemical, Geological and Biological Sciences (contract nos. DE-AC02-06CH11357 (C.B.), DE-AC02-76SF00515 (C.B. and R.C.) and DE-FG02-86ER13491 (D.Ro. and A.R.)). T.M. acknowledges financial support from BMBF projects 05K10KT2 and 05K13KT2 as well as DFG BO3169/2-2. P.J. acknowledges support from the Swedish Research Council and the Swedish Foundation for Strategic Research. M.M. acknowledges support from the National Science Foundation (award no. 1231306). The authors acknowledge the Max Planck Society for funding the development and operation of the CAMP instrument within the ASG at CFEL. The authors thank T. Fennel for discussions, and M. Swiggers, J.-C. Castagna and all LCLS staff for their help in setting up and performing the experiments. Nature publishing group London}, abstract = {The ability to observe ultrafast structural changes in nanoscopic samples is essential for understanding non-equilibrium phenomena such as chemical reactions(1), matter under extreme conditions(2), ultrafast phase transitions(3) and intense light-matter interactions(4). Established imaging techniques are limited either in time or spatial resolution and typically require samples to be deposited on a substrate, which interferes with the dynamics. Here, we show that coherent X-ray diffraction images from isolated single samples can be used to visualize femtosecond electron density dynamics. We recorded X-ray snapshot images from a nanoplasma expansion, a prototypical non-equilibrium phenomenon(4,5). Single Xe clusters are superheated using an intense optical laser pulse and the structural evolution of the sample is imaged with a single X-ray pulse. We resolved ultrafast surface softening on the nanometre scale at the plasma/vacuum interface within 100 fs of the heating pulse. Our study is the first time-resolved visualization of irreversible femtosecond processes in free, individual nanometre-sized samples.}, ISSN = {1749-4885}, DOI = {10.1038/nphoton.2015.264}, URL = {://WOS:000369321400009}, year = {2016}, type= {Article}, } - A. Kaldun, A. Blattermann, V. Stooss, S. Donsa, H. Wei, R. Pazourek, S. Nagele, C. Ott, C. D. Lin, J. Burgdorfer, and T. Pfeifer, “Observing the ultrafast buildup of a Fano resonance in the time domain,” Science, vol. 354, iss. 6313, pp. 738-741, 2016.
[Bibtex]@article{33.6, author = {Kaldun, A. and Blattermann, A. and Stooss, V. and Donsa, S. and Wei, H. and Pazourek, R. and Nagele, S. and Ott, C. and Lin, C. D. and Burgdorfer, J. and Pfeifer, T.}, title = {Observing the ultrafast buildup of a Fano resonance in the time domain}, journal = {Science}, volume = {354}, number = {6313}, pages = {738-741}, note = {ISI Document Delivery No.: EB4FS Times Cited: 0 Cited Reference Count: 29 Kaldun, A. Blaettermann, A. Stooss, V. Donsa, S. Wei, H. Pazourek, R. Nagele, S. Ott, C. Lin, C. D. Burgdoerfer, J. Pfeifer, T. Deutsche Forschungsgemeinschaft (DFG) [PF 790/1-1]; European Research Council (ERC) [X-MuSiC-616783]; Fonds zur Forderung der wissenschaftlichen Forschung (FWF) Austria [SFB-049, P21141-N16]; Wiener Wissenschafts-, Forschungs- und Technologiefonds project [MA14-002]; International Max Planck Research School of Advanced Photon Science (IMPRS-APS); Chemical Sciences, Geosciences and Biosciences Division, Office of Basic Energy Sciences, Office of Science, U.S. Department of Energy [DE-FG02-86ER13491] We thank J. Feist for his work in the development of the time-dependent Schrodinger equation helium code used for the ab initio simulations. A.K., A.B., V.S., C.O., and T.P. acknowledge funding by the Deutsche Forschungsgemeinschaft (DFG) (PF 790/1-1) and the European Research Council (ERC) (X-MuSiC-616783). S.D., R.P., S.N., and J.B. are supported by the Fonds zur Forderung der wissenschaftlichen Forschung (FWF) Austria (SFB-049 NextLite, and P21141-N16) and the Wiener Wissenschafts-, Forschungs- und Technologiefonds project MA14-002. S.D. thanks the International Max Planck Research School of Advanced Photon Science (IMPRS-APS) for financial support. Ab initio calculations were performed by using the Vienna Scientific Cluster (VSC). C.D.L. and H.W. are supported by Chemical Sciences, Geosciences and Biosciences Division, Office of Basic Energy Sciences, Office of Science, U.S. Department of Energy under grant DE-FG02-86ER13491. Amer assoc advancement science Washington}, abstract = {Although the time-dependent buildup of asymmetric Fano line shapes in absorption spectra has been of great theoretical interest in the past decade, experimental verification of the predictions has been elusive. Here, we report the experimental observation of the emergence of a Fano resonance in the prototype system of helium by interrupting the autoionization process of a correlated two-electron excited state with a strong laser field. The tunable temporal gate between excitation and termination of the resonance allows us to follow the formation of a Fano line shape in time. The agreement with ab initio calculations validates our experimental time-gating technique for addressing an even broader range of topics, such as the emergence of electron correlation, the onset of electron-internuclear coupling, and quasi-particle formation.}, ISSN = {0036-8075}, DOI = {10.1126/science.aah6972}, URL = {://WOS:000387326300034}, year = {2016}, type= {Article}, } - R. Improta, F. Santoro, and L. Blancafort, “Quantum Mechanical Studies on the Photophysics and the Photochemistry of Nucleic Acids and Nucleobases,” Chemical Reviews, vol. 116, iss. 6, pp. 3540-3593, 2016.
[Bibtex]@article{37.369, author = {Improta, R. and Santoro, F. and Blancafort, L.}, title = {Quantum Mechanical Studies on the Photophysics and the Photochemistry of Nucleic Acids and Nucleobases}, journal = {Chemical Reviews}, volume = {116}, number = {6}, pages = {3540-3593}, note = {ISI Document Delivery No.: DH5TM Times Cited: 28 Cited Reference Count: 461 Improta, Roberto Santoro, Fabrizio Blancafort, Lluis Italian MIUR [Prot. 2010ERFXKL]; LeggeRegionale5 Campania; Progetto Bilaterale PICS CNR/CNRS; Agencia de Gestio d'Ajuts Universitaris i de Recerca (AGAUR) from Catalonia (Spain) [2014SGR1202]; Ministerio de Economia y Competividad (Spain) [CTQ2015-69363-P] The authors would like to thank Prof. W. Domcke, Prof. L. Gonzalez, Prof. M. Garavelli, Dr. D. Roca-Sanjuan, and Dr. L. Martinez-Fernandez for careful reading of the manuscript and useful suggestions. RI. and F.S. acknowledge support from Italian MIUR (PRIN 2010-2011 Prot. 2010ERFXKL), RI from LeggeRegionale5 2007 Campania and Progetto Bilaterale PICS CNR/CNRS, and L.B. acknowledges support by Grant 2014SGR1202 from the Agencia de Gestio d'Ajuts Universitaris i de Recerca (AGAUR) from Catalonia (Spain) and Grant CTQ2015-69363-P from the Ministerio de Economia y Competividad (Spain). Amer chemical soc Washington}, abstract = {The photophysics and photochemistry of DNA is of great importance due to the potential damage of the genetic code by UV light. Quantum mechanical studies have played a key role in interpretating the results of modern time-resolved pump probe spectroscopy, and in elucidating the main photoactivated reactive paths. This review provides a concise, complete picture of the computational studies carried out, approximately, in the past decade. We start with an overview of the photophysics of the nucleobases in the gas phase and in solution. We discuss the proposed mechanisms for ultrafast decay to the ground state, that involve conical intersections, consider the role of triplet states, and analyze how the solvent modulates the photophysics. Then we move to larger systems, from dinucleotides to single- and double-stranded oligonucleotides. We focus on the possible role of charge transfer and delocalized or excitonic states in the photophysics of these systems and discuss the main photochemical paths. We finish with an outlook on the current challenges in the field and future directions of research.}, ISSN = {0009-2665}, DOI = {10.1021/acs.chemrev.5b00444}, URL = {://WOS:000372854800002}, year = {2016}, type= {Review}, } - L. Blancafort, V. Ovejas, R. Montero, M. Fernandez-Fernandez, and A. Longarte, “Triplet Mediated C-N Dissociation versus Internal Conversion in Electronically Excited N-Methylpyrrole,” Journal of Physical Chemistry Letters, vol. 7, iss. 7, pp. 1231-1237, 2016.
[Bibtex]@article{7.45, author = {Blancafort, L. and Ovejas, V. and Montero, R. and Fernandez-Fernandez, M. and Longarte, A.}, title = {Triplet Mediated C-N Dissociation versus Internal Conversion in Electronically Excited N-Methylpyrrole}, journal = {Journal of Physical Chemistry Letters}, volume = {7}, number = {7}, pages = {1231-1237}, note = {ISI Document Delivery No.: DJ0BY Times Cited: 1 Cited Reference Count: 63 Blancafort, Lluis Ovejas, Virginia Montero, Raul Fernandez-Fernandez, Marta Longarte, Asier "Ayudas para apoyar las actividades de grupos de investigacion del sistema universitario vasco" program from the Basque Government; Agencia de Gestio d'Ajuts Universitaris i de Recerca (AGAUR) from Catalonia (Spain) [2014SGR1202]; Spanish Ministerio de Economia y Competividad (MINECO) [CTQ2016-69363-P]; Ministerio de Ciencia e Innovacion (MICINN) [UNGI10-4E-801]; European Fund for Regional Development; Xarxa de Referencia en Quimica Teorica i Computacional de Catalunya (AGAUR); Basque Government predoctoral program; MINECO FPU program This work was funded by the "Ayudas para apoyar las actividades de grupos de investigacion del sistema universitario vasco" program from the Basque Government, Grant 2014SGR1202 from the Agencia de Gestio d'Ajuts Universitaris i de Recerca (AGAUR) from Catalonia (Spain), CTQ2016-69363-P from the Spanish Ministerio de Economia y Competividad (MINECO) and UNGI10-4E-801 from the Ministerio de Ciencia e Innovacion (MICINN) and the European Fund for Regional Development, and the Xarxa de Referencia en Quimica Teorica i Computacional de Catalunya (AGAUR). V.O. and M.F.-F. acknowledge their fellowships from the Basque Government predoctoral and MINECO FPU programs, respectively. We also thank the SGIker Laser Service of the UPV/EHU for the experimental support. Amer chemical soc Washington}, abstract = {The photochemical and photophysical pathways operative in N-methylpyrrole, after excitation in the near part of its ultraviolet absorption spectrum, have been investigated by the combination of time-resolved total ion yield and photoelectron spectroscopies with high-level ab initio calculations. The results collected are remarkably different from the observations made for pyrrole and other aromatic systems, whose dynamics is dictated by the presence of pi sigma* excitations on X-H (X: N, O, S, ...) bonds. The presence of a barrier along the C-N dissociation coordinate that can not be tunneled triggers two alternative decay mechanisms for the S-1, A '' pi sigma* state. While at low vibrational content the C-N dissociation occurs on the surface of a lower (3)pi pi* state reached after efficient intersystem crossing, at higher excitation energies, the A '' pi sigma* directly internally converts to the ground state through a ring-twisted S-1/S-0 conical intersection. The findings explain previous observations on the molecule and may be relevant for more complex systems containing similar C-N bonds, such as the DNA nucleotides.}, ISSN = {1948-7185}, DOI = {10.1021/acs.jpclett.6b00195}, URL = {://WOS:000373867600024}, year = {2016}, type= {Article}, } - C. A. Arrell, J. Ojeda, L. Mewes, J. Grilj, F. Frassetto, L. Poletto, F. van Mourik, and M. Chergui, “Laser-Assisted Photoelectric Effect from Liquids,” Physical Review Letters, vol. 117, iss. 14, 2016.
[Bibtex]@article{7.5, author = {Arrell, C. A. and Ojeda, J. and Mewes, L. and Grilj, J. and Frassetto, F. and Poletto, L. and van Mourik, F. and Chergui, M.}, title = {Laser-Assisted Photoelectric Effect from Liquids}, journal = {Physical Review Letters}, volume = {117}, number = {14}, note = {ISI Document Delivery No.: DX0UV Times Cited: 0 Cited Reference Count: 30 Arrell, C. A. Ojeda, J. Mewes, L. Grilj, J. Frassetto, F. Poletto, L. van Mourik, F. Chergui, M. NCCR MUST; R'EQUIP of the Swiss NSF [206021_145057]; European Research Agency via FP-7 PEOPLE Program (Marie Curie Action) [298210] Funding from NCCR MUST and R'EQUIP Proposal No. 206021_145057 of the Swiss NSF is acknowledged. J. G. acknowledges support by the European Research Agency via the FP-7 PEOPLE Program (Marie Curie Action 298210). Amer physical soc College pk}, abstract = {The laser-assisted photoelectric effect from liquid surfaces is reported for the first time. Photoelectrons generated by 35.6 eV radiation from a liquid microjet of water under vacuum are dressed with (h) over bar omega = 1.55 eV laser field. The subsequent redistribution of the photoelectron energies consists in the appearance of sidebands shifted by energies equivalent to (h) over bar omega, 2 (h) over bar omega, and 3 (h) over bar omega. The response has been modeled to the third order and combined with energy-resolved measurements. This result opens the possibility to investigate the dynamics at surfaces of liquid solutions and provide information about the electron emission process from a liquid.}, ISSN = {0031-9007}, DOI = {10.1103/PhysRevLett.117.143001}, URL = {://WOS:000384082100006}, year = {2016}, type= {Article}, } - K. Nagaya, K. Motomura, E. Kukk, H. Fukuzawa, S. Wada, T. Tachibana, Y. Ito, S. Mondal, T. Sakai, K. Matsunami, R. Koga, S. Ohmura, Y. Takahashi, M. Kanno, A. Rudenko, C. Nicolas, X. J. Liu, Y. Zhang, J. Chen, M. Anand, Y. H. Jiang, D. E. Kim, K. Tono, M. Yabashi, H. Kono, C. Miron, M. Yao, and K. Ueda, “Ultrafast Dynamics of a Nucleobase Analogue Illuminated by a Short Intense X-ray Free Electron Laser Pulse,” Physical Review X, vol. 6, iss. 2, 2016.
[Bibtex]@article{9, author = {Nagaya, K. and Motomura, K. and Kukk, E. and Fukuzawa, H. and Wada, S. and Tachibana, T. and Ito, Y. and Mondal, S. and Sakai, T. and Matsunami, K. and Koga, R. and Ohmura, S. and Takahashi, Y. and Kanno, M. and Rudenko, A. and Nicolas, C. and Liu, X. J. and Zhang, Y. and Chen, J. and Anand, M. and Jiang, Y. H. and Kim, D. E. and Tono, K. and Yabashi, M. and Kono, H. and Miron, C. and Yao, M. and Ueda, K.}, title = {Ultrafast Dynamics of a Nucleobase Analogue Illuminated by a Short Intense X-ray Free Electron Laser Pulse}, journal = {Physical Review X}, volume = {6}, number = {2}, note = {ISI Document Delivery No.: DO8TV Times Cited: 1 Cited Reference Count: 46 Nagaya, K. Motomura, K. Kukk, E. Fukuzawa, H. Wada, S. Tachibana, T. Ito, Y. Mondal, S. Sakai, T. Matsunami, K. Koga, R. Ohmura, S. Takahashi, Y. Kanno, M. Rudenko, A. Nicolas, C. Liu, X. -J. Zhang, Y. Chen, J. Anand, M. Jiang, Y. H. Kim, D. -E. Tono, K. Yabashi, M. Kono, H. Miron, C. Yao, M. Ueda, K. X-ray Free Electron Laser Utilization Research Project; X-ray Free Electron Laser Priority Strategy Program of the Ministry of Education, Culture, Sports, Science and Technology of Japan (MEXT); Japan Society for the Promotion of Science (JSPS); Proposal Program of SACLA Experimental Instruments of RIKEN; IMRAM project; Academy of Finland; National Basic Research Program of China [2013CB922200]; Natural Science Foundation of China [11420101003, 11274232, 61308068]; Chemical Sciences, Geosciences, and Biosciences Division of the Office of Basic Energy Sciences, Office of Science, U.S. Department of Energy [DE-FG02-86ER1349]; Global Research Laboratory Program [200900439]; Max Planck POSTECH/KOREA Research Initiative Program through the National Research Foundation of Korea (NRF) - Ministry of Science, ICT & Future Planning [2011-0031558]; Shanghai Natural Science Foundation [13ZR1464700]; Knowledge Innovation Project of the Chinese Academy of Sciences [255015061] The experiments were performed at SACLA with the approval of JASRI and the program review committee (No. 2012B8045). This study was supported by the X-ray Free Electron Laser Utilization Research Project and the X-ray Free Electron Laser Priority Strategy Program of the Ministry of Education, Culture, Sports, Science and Technology of Japan (MEXT), by the Japan Society for the Promotion of Science (JSPS), by the Proposal Program of SACLA Experimental Instruments of RIKEN, and by the IMRAM project. E. K. acknowledges support by the Academy of Finland, and Y. H. J. by the National Basic Research Program of China (No. 2013CB922200), the Natural Science Foundation of China (No. 11420101003, No. 11274232, and No. 61308068). A. R. was supported by the Chemical Sciences, Geosciences, and Biosciences Division of the Office of Basic Energy Sciences, Office of Science, U.S. Department of Energy under Contract No. DE-FG02-86ER1349. A. M. and D. E. K. acknowledge the Global Research Laboratory Program (No. 200900439) and the Max Planck POSTECH/KOREA Research Initiative Program (No. 2011-0031558) through the National Research Foundation of Korea (NRF) funded by Ministry of Science, ICT & Future Planning. J. H. C. acknowledges support by the Shanghai Natural Science Foundation (No. 13ZR1464700) and the Knowledge Innovation Project of the Chinese Academy of Sciences (No. 255015061). Amer physical soc College pk}, abstract = {Understanding x-ray radiation damage is a crucial issue for both medical applications of x rays and x-ray free-electron-laser (XFEL) science aimed at molecular imaging. Decrypting the charge and fragmentation dynamics of nucleobases, the smallest units of a macro-biomolecule, contributes to a bottom-up understanding of the damage via cascades of phenomena following x-ray exposure. We investigate experimentally and by numerical simulations the ultrafast radiation damage induced on a nucleobase analogue (5-iodouracil) by an ultrashort (10 fs) high-intensity radiation pulse generated by XFEL at SPring-8 Angstrom Compact free electron Laser (SACLA). The present study elucidates a plausible underlying radiosensitizing mechanism of 5-iodouracil. This mechanism is independent of the exact composition of 5-iodouracil and thus relevant to other such radiosensitizers. Furthermore, we found that despite a rapid increase of the net molecular charge in the presence of iodine, and of the ultrafast release of hydrogen, the other atoms are almost frozen within the 10-fs duration of the exposure. This validates single-shot molecular imaging as a consistent approach, provided the radiation pulse used is brief enough.}, ISSN = {2160-3308}, DOI = {10.1103/PhysRevX.6.021035}, URL = {://WOS:000378057600001}, year = {2016}, type= {Article}, } - N. Kravchenko-Balasha, Y. S. Shin, A. Sutherland, R. D. Levine, and J. R. Heath, “Intercellular signaling through secreted proteins induces free-energy gradient-directed cell movement,” Proceedings of the National Academy of Sciences of the United States of America, vol. 113, iss. 20, pp. 5520-5525, 2016.
[Bibtex]@article{9.7, author = {Kravchenko-Balasha, N. and Shin, Y. S. and Sutherland, A. and Levine, R. D. and Heath, J. R.}, title = {Intercellular signaling through secreted proteins induces free-energy gradient-directed cell movement}, journal = {Proceedings of the National Academy of Sciences of the United States of America}, volume = {113}, number = {20}, pages = {5520-5525}, note = {ISI Document Delivery No.: DL9QK Times Cited: 1 Cited Reference Count: 28 Kravchenko-Balasha, Nataly Shin, Young Shik Sutherland, Alex Levine, R. D. Heath, James R. National Cancer Institute [1U54CA199090-01]; Ben and Catherine Ivy Foundation; Jean Perkins Foundation; Korean-American Scientists and Engineers Association; Phelps Family Foundation; European Commission [BAMBI 618024]; EMBO postdoctoral fellowship We acknowledge helpful discussions with Dr. David A. Nathanson and Lisa Ta. This work was funded by National Cancer Institute Grant 1U54CA199090-01 [to J.R.H., principal investigator (PI)], the Ben and Catherine Ivy Foundation (J.R.H.), the Jean Perkins Foundation (J.R.H., PI), the Korean-American Scientists and Engineers Association (Y.S.S., PI), the Phelps Family Foundation (Y.S.S.), and European Commission FP7 Future and Emerging Technologies-Open Project BAMBI 618024 (to R.D.L.). N.K.-B. was supported by an EMBO postdoctoral fellowship. Natl acad sciences Washington}, abstract = {Controlling cell migration is important in tissue engineering and medicine. Cell motility depends on factors such as nutrient concentration gradients and soluble factor signaling. In particular, cell-cell signaling can depend on cell-cell separation distance and can influence cellular arrangements in bulk cultures. Here, we seek a physical-based approach, which identifies a potential governed by cell-cell signaling that induces a directed cell-cell motion. A single-cell barcode chip (SCBC) was used to experimentally interrogate secreted proteins in hundreds of isolated glioblastoma brain cancer cell pairs and to monitor their relative motions over time. We used these trajectories to identify a range of cell-cell separation distances where the signaling was most stable. We then used a thermodynamics-motivated analysis of secreted protein levels to characterize free-energy changes for different cell-cell distances. We show that glioblastoma cell-cell movement can be described as Brownian motion biased by cell-cell potential. To demonstrate that the free-energy potential as determined by the signaling is the driver of motion, we inhibited two proteins most involved in maintaining the free-energy gradient. Following inhibition, cell pairs showed an essentially random Brownian motion, similar to the case for untreated, isolated single cells.}, ISSN = {0027-8424}, DOI = {10.1073/pnas.1602171113}, URL = {://WOS:000375977600029}, year = {2016}, type= {Article}, }
OTHER RELEVANT PUBLICATIONS FROM PARTICIPANTS IN THE COST XLIC ACTION PUBLISHED IN 2015
- B. F. Milne, Y. Toker, A. Rubio, and S. B. Nielsen, “Unraveling the Intrinsic Color of Chlorophyll,” Angewandte Chemie-International Edition, vol. 54, iss. 7, pp. 2170-2173, 2015.
[Bibtex]@article{11.2, Author = {Milne, B. F. and Toker, Y. and Rubio, A. and Nielsen, S. B.}, Title = {Unraveling the Intrinsic Color of Chlorophyll}, Journal = {Angewandte Chemie-International Edition}, Volume = {54}, Number = {7}, Pages = {2170-2173}, Month = {Feb}, Shorttitle = {Unraveling the Intrinsic Color of Chlorophyll}, ISSN = {1433-7851}, Keywords = {action spectroscopy chlorophyll color tuning photosynthesis time-dependent density functional theory continuum solvation models excited-states in-vacuo light spectroscopy photosynthesis dynamics absorption coherence complexes}, Abstract = {The exact color of light absorbed by chlorophyll (Chl) pigments, the light-harvesters in photosynthesis, is tuned by the protein microenvironment, but without knowledge of the intrinsic color of Chl it remains unclear how large this effect is. Experimental first absorption energies of Chl a and b isolated in vacuo and tagged with quaternary ammonium cations are reported. The energies are largely insensitive to details of the tag structure, a finding supported by first-principles calculations using time-dependent density functional theory. Absorption is significantly blue-shifted compared to that of Chl-containing proteins (by 30-70 nm). A single red-shifting perturbation, such as axial ligation or the protein medium, is insufficient to account even for the smallest shift; the largest requires pigment-pigment interactions.}, Note = {ISI Document Delivery No.: CB1ME Times Cited: 2 Cited Reference Count: 31 Milne, Bruce F. Toker, Yoni Rubio, Angel Nielsen, Steen Brondsted DIPC; CFM (UPV/EHU); Laboratory for Advanced Computation (University of Coimbra); Lundbeckfonden; ERC Advanced Grant DYNamo [ERC-2010-AdG267374]; Spanish Grant [FIS2013-46159-C3-1-P]; Grupos Consolidados UPV/EHU del Gobierno Vasco [IT578-13]; EC FP7 CRONOS [280879-2] B.F.M. thanks DIPC and CFM (UPV/EHU) and the Laboratory for Advanced Computation (University of Coimbra) for support. S.B.N. acknowledges support from Lundbeckfonden. A.R. acknowledges support from ERC Advanced Grant DYNamo (ERC-2010-AdG267374), Spanish Grant (FIS2013-46159-C3-1-P), Grupos Consolidados UPV/EHU del Gobierno Vasco (IT578-13), and EC FP7 CRONOS (Grant 280879-2). Wiley-v c h verlag gmbh Weinheim}, URL = {://WOS:000349391000027}, DOI = {10.1002/anie.201410899}, EndNoteRefType = {Journal Article}, Year = {2015} } - S. E. Canton, K. S. Kjaer, G. Vanko, T. B. van Driel, S. I. Adachi, A. Bordage, C. Bressler, P. Chabera, M. Christensen, A. O. Dohn, A. Galler, W. Gawelda, D. Gosztola, K. Haldrup, T. Harlang, Y. Z. Liu, K. B. Moller, Z. Nemeth, S. Nozawa, M. Papai, T. Sato, T. Sato, K. Suarez-Alcantara, T. Togashi, K. Tono, J. Uhlig, D. A. Vithanage, K. Warnmark, M. Yabashi, J. X. Zhang, V. Sundstrom, and M. M. Nielsen, “Visualizing the non-equilibrium dynamics of photoinduced intramolecular electron transfer with femtosecond X-ray pulses,” Nature Communications, vol. 6, 2015.
[Bibtex]@article{11.5, Author = {Canton, S. E. and Kjaer, K. S. and Vanko, G. and van Driel, T. B. and Adachi, S. I. and Bordage, A. and Bressler, C. and Chabera, P. and Christensen, M. and Dohn, A. O. and Galler, A. and Gawelda, W. and Gosztola, D. and Haldrup, K. and Harlang, T. and Liu, Y. Z. and Moller, K. B. and Nemeth, Z. and Nozawa, S. and Papai, M. and Sato, T. and Sato, T. and Suarez-Alcantara, K. and Togashi, T. and Tono, K. and Uhlig, J. and Vithanage, D. A. and Warnmark, K. and Yabashi, M. and Zhang, J. X. and Sundstrom, V. and Nielsen, M. M.}, Title = {Visualizing the non-equilibrium dynamics of photoinduced intramolecular electron transfer with femtosecond X-ray pulses}, Journal = {Nature Communications}, Volume = {6}, Month = {Mar}, Shorttitle = {Visualizing the non-equilibrium dynamics of photoinduced intramolecular electron transfer with femtosecond X-ray pulses}, ISSN = {2041-1723}, Keywords = {excited-state charge-transfer fluorescence spectroscopy emission spectroscopy solvation dynamics bridging ligand chemical-bond 1st step complexes scattering}, Abstract = {Ultrafast photoinduced electron transfer preceding energy equilibration still poses many experimental and conceptual challenges to the optimization of photoconversion since an atomic-scale description has so far been beyond reach. Here we combine femtosecond transient optical absorption spectroscopy with ultrafast X-ray emission spectroscopy and diffuse X-ray scattering at the SACLA facility to track the non-equilibrated electronic and structural dynamics within a bimetallic donor-acceptor complex that contains an optically dark centre. Exploiting the 100-fold increase in temporal resolution as compared with storage ring facilities, these measurements constitute the first X-ray-based visualization of a non-equilibrated intramolecular electron transfer process over large interatomic distances. Experimental and theoretical results establish that mediation through electronically excited molecular states is a key mechanistic feature. The present study demonstrates the extensive potential of femtosecond X-ray techniques as diagnostics of non-adiabatic electron transfer processes in synthetic and biological systems, and some directions for future studies, are outlined.}, Note = {ISI Document Delivery No.: CF7EM Times Cited: 4 Cited Reference Count: 70 Canton, Sophie E. Kjaer, Kasper S. Vanko, Gyorgy van Driel, Tim B. Adachi, Shin-ichi Bordage, Amelie Bressler, Christian Chabera, Pavel Christensen, Morten Dohn, Asmus O. Galler, Andreas Gawelda, Wojciech Gosztola, David Haldrup, Kristoffer Harlang, Tobias Liu, Yizhu Moller, Klaus B. Nemeth, Zoltan Nozawa, Shunsuke Papai, Matyas Sato, Tokushi Sato, Takahiro Suarez-Alcantara, Karina Togashi, Tadashi Tono, Kensuke Uhlig, Jens Vithanage, Dimali A. Warnmark, Kenneth Yabashi, Makina Zhang, Jianxin Sundstrom, Villy Nielsen, Martin M. X-ray Free-Electron Laser Priority Strategy Program of MEXT,Japan; Swedish Research Council; Knut and Alice Wallenberg Foundation; Crafoord Foundation; Swedish Energy Administration; Science Faculty at Lund University (MAXIV); Science Faculty at Lund University (ESS initiative grant); Danish National Research Foundation Center for Molecular Movies; DANSCATT; Carlsberg Foundation; Lundbeck Foundation; European Research Council [ERC-AdvGVISCHEM-226136, ERC-StG-259709]; European XFEL; German Research Foundation (DFG) [SFB925]; Centre of Ultrafast Imaging (CUI); Hungarian Academy of Sciences via the Lendulet (Momentum) Program; Bolyai Fellowship; US Department of Energy, Office of Science, Office of Basic Energy Sciences [DE-AC02-06CH11357] This project was supported by the X-ray Free-Electron Laser Priority Strategy Program of MEXT,Japan (to SA), the Swedish Research Council, the Knut and Alice Wallenberg Foundation, the Crafoord Foundation, the Swedish Energy Administration, the Science Faculty at Lund University (MAXIV and ESS initiative grant), the Danish National Research Foundation Center for Molecular Movies, DANSCATT, The Carlsberg Foundation, the Lundbeck Foundation, the European Research Council (ERC-AdvGVISCHEM-226136 to V.S. and ERC-StG-259709 to G.V.), by the European XFEL (CB, WG, AG), by the German Research Foundation (DFG, SFB925, TP A4), by the Centre of Ultrafast Imaging (CUI), the Hungarian Academy of Sciences via the Lendulet (Momentum) Program (G.V.), and the Bolyai Fellowship (Z.N.). The XFEL experiments were performed at the BL3 of SACLA with the approval of JASRI (Proposal No. 2012A8049). Use of the Center for Nanoscale Materials was supported by the US Department of Energy, Office of Science, Office of Basic Energy Sciences, under Contract No. DE-AC02-06CH11357. Nature publishing group London}, URL = {://WOS:000352719000001}, DOI = {10.1038/ncomms7359}, EndNoteRefType = {Journal Article}, Year = {2015} } - C. E. Crespo-Hernandez, L. Martinez-Fernandez, C. Rauer, C. Reichardt, S. Mai, M. Pollum, P. Marquetand, L. Gonzalez, and I. Corral, “Electronic and Structural Elements That Regulate the Excited-State Dynamics in Purine Nucleobase Derivatives,” Journal of the American Chemical Society, vol. 137, iss. 13, pp. 4368-4381, 2015.
[Bibtex]@article{12.1, Author = {Crespo-Hernandez, C. E. and Martinez-Fernandez, L. and Rauer, C. and Reichardt, C. and Mai, S. and Pollum, M. and Marquetand, P. and Gonzalez, L. and Corral, I.}, Title = {Electronic and Structural Elements That Regulate the Excited-State Dynamics in Purine Nucleobase Derivatives}, Journal = {Journal of the American Chemical Society}, Volume = {137}, Number = {13}, Pages = {4368-4381}, Month = {Apr}, Shorttitle = {Electronic and Structural Elements That Regulate the Excited-State Dynamics in Purine Nucleobase Derivatives}, ISSN = {0002-7863}, Keywords = {lowest triplet-state resolved infrared-spectroscopy nonradiative decay mechanisms ultrafast internal-conversion initio molecular-dynamics ab-initio aqueous-solution conical intersections transient absorption intrinsic population}, Abstract = {The excited-state dynamics of the purine free base and 9-methylpurine are investigated using experimental and theoretical methods. Femtosecond broadband transient absorption experiments reveal that excitation of these purine derivatives in aqueous solution at 266 nm results primarily in ultrafast conversion of the S-2(pi pi*) state to the vibrationally excited (1)n pi* state. Following vibrational and conformational relaxation, the (1)n pi* state acts as a doorway state in the efficient population of the triplet manifold with an intersystem crossing lifetime of hundreds of picoseconds. Experiments show an almost 2-fold increase in the intersystem crossing rate on going from polar aprotic to nonpolar solvents, suggesting that a solvent-dependent energy barrier must be surmounted to access the singlet-to-triplet crossing region. Ab initio static and surface-hopping dynamics simulations lend strong support to the proposed relaxation mechanism. Collectively, the experimental and computational results demonstrate that the accessibility of the n pi* states and the topology of the potential energy surfaces in the vicinity of conical intersections are key elements in controlling the excited-state dynamics of the purine derivatives. From a structural perspective, it is shown that the purine chromophore is not responsible for the ultrafast internal conversion in the adenine and guanine monomers. Instead, C6 functionalization plays an important role in regulating the rates of radiative and nonradiative relaxation. C6 functionalization inhibits access to the (1)n pi* state while simultaneously facilitating access to the (1)pi pi*(L-a)/S-0 conical intersection, such that population of the (1)n pi* state cannot compete with the relaxation pathways to the ground state involving ring puckering at the C2 position.}, Note = {ISI Document Delivery No.: CF7QS Times Cited: 1 Cited Reference Count: 99 Crespo-Hernandez, Carlos E. Martinez-Fernandez, Lara Rauer, Clemens Reichardt, Christian Mai, Sebastian Pollum, Marvin Marquetand, Philipp Gonzalez, Leticia Corral, Ines National Science Foundation [CHE-1255084]; Deutsche Forschungsgemeinschaft (DFG) [GZ: RE 2918/1-1]; MICINN (Spain); ERA-Chemistry Project [PIM2010EEC-00751]; Austrian Science Fund [P25827]; [CTQ2012-35513-C02-01] C.E.C.-H. acknowledges the CAREER program of the National Science Foundation (Grant No. CHE-1255084) for financial support. C.R. thanks the Deutsche Forschungsgemeinschaft (DFG) for support (GZ: RE 2918/1-1). I.C. and L.M.F. thank the MICINN (Spain) for a FPU grant and the Project No. CTQ2012-35513-C02-01 and the ERA-Chemistry Project No. PIM2010EEC-00751. L.G. thanks the Austrian Science Fund, P25827. Generous allocation of computational time from the Centro de Computacion Cientifica UAM is gratefully acknowledged. Some of the computational results have been performed using the Vienna Scientific Cluster (VSC). Amer chemical soc Washington}, URL = {://WOS:000352752000021}, DOI = {10.1021/ja512536c}, EndNoteRefType = {Journal Article}, Year = {2015} } - A. J. Simbeck, N. Lanzillo, N. Kharche, M. J. Verstraete, and S. K. Nayak, “Aluminum Conducts Better than Copper at the Atomic Scale: A First-Principles Study of Metallic Atomic Wires (vol 6, pg 10449, 2012),” Acs Nano, vol. 9, iss. 6, pp. 6635-6635, 2015.
[Bibtex]@article{12.6, Author = {Simbeck, A. J. and Lanzillo, N. and Kharche, N. and Verstraete, M. J. and Nayak, S. K.}, Title = {Aluminum Conducts Better than Copper at the Atomic Scale: A First-Principles Study of Metallic Atomic Wires (vol 6, pg 10449, 2012)}, Journal = {Acs Nano}, Volume = {9}, Number = {6}, Pages = {6635-6635}, Month = {Jun}, Shorttitle = {Aluminum Conducts Better than Copper at the Atomic Scale: A First-Principles Study of Metallic Atomic Wires (vol 6, pg 10449, 2012)}, ISSN = {1936-0851}, Note = {ISI Document Delivery No.: CL5GT Times Cited: 0 Cited Reference Count: 1 Simbeck, Adam J. Lanzillo, Nick Kharche, Neerav Verstraete, Matthieu J. Nayak, Saroj K. Amer chemical soc Washington}, URL = {://WOS:000356988500108}, DOI = {10.1021/acsnano.5b03304}, EndNoteRefType = {Journal Article}, Year = {2015} } - A. G. Cabo, J. A. Miwa, S. S. Gronborg, J. M. Riley, J. C. Johannsen, C. Cacho, O. Alexander, R. T. Chapman, E. Springate, M. Grioni, J. V. Lauritsen, P. D. C. King, P. Hofmann, and S. Ulstrup, “Observation of Ultrafast Free Carrier Dynamics in Single Layer MoS2,” Nano Letters, vol. 15, iss. 9, pp. 5883-5887, 2015.
[Bibtex]@article{13.6, Author = {Cabo, A. G. and Miwa, J. A. and Gronborg, S. S. and Riley, J. M. and Johannsen, J. C. and Cacho, C. and Alexander, O. and Chapman, R. T. and Springate, E. and Grioni, M. and Lauritsen, J. V. and King, P. D. C. and Hofmann, P. and Ulstrup, S.}, Title = {Observation of Ultrafast Free Carrier Dynamics in Single Layer MoS2}, Journal = {Nano Letters}, Volume = {15}, Number = {9}, Pages = {5883-5887}, Month = {Sep}, Shorttitle = {Observation of Ultrafast Free Carrier Dynamics in Single Layer MoS2}, ISSN = {1530-6984}, Keywords = {Transition metal dichalcogenides MoS2 free carriers excitons time- and angle-resolved photoemission spectroscopy valley polarization monolayer mos2 quantum-wells excitons heterostructures recombination transition helicity bandgap gaas}, Abstract = {The dynamics of excited electrons and holes in single layer (SL) MoS2 have so far been difficult to disentangle from the excitons that dominate the optical response of this material. Here, we use time- and angle-resolved photoemission spectroscopy for a SL of MoS2 on a metallic substrate to directly measure the excited free carriers. This allows us to ascertain a direct quasipartide band gap of 1.95 eV and determine an ultrafast (50 fs) extraction of excited free carriers via the metal in contact with the SL MoS2. This process is of key importance for optoelectronic applications that rely on separated free carriers rather than excitons.}, Note = {ISI Document Delivery No.: CR3SF Times Cited: 0 Cited Reference Count: 34 Cabo, Antonija Grubisic Miwa, Jill A. Gronborg, Signe S. Riley, Jonathon M. Johannsen, Jens C. Cacho, Cephise Alexander, Oliver Chapman, Richard T. Springate, Emma Grioni, Marco Lauritsen, Jeppe V. King, Phil D. C. Hofmann, Philip Ulstrup, Soren VILLUM foundation; Lundbeck foundation; Haldor Topsoe A/S; Danish Strategic Research Council (CAT-C); EPSRC [EP/I031014/1, EP/L505079/1]; Royal Society; Swiss National Science Foundation (NSF); Danish Council for Independent Research, Natural Sciences under the Sapere Aude program [DFF-4002-00029, DFF-4090-00125]; STFC We thank Phil Rice for technical support during the Artemis beamtime. We gratefully acknowledge funding from the VILLUM foundation, the Lundbeck foundation, Haldor Topsoe A/S, the Danish Strategic Research Council (CAT-C), EPSRC (Grant Nos. EP/I031014/1 and EP/L505079/1), The Royal Society, and the Swiss National Science Foundation (NSF). Ph.H. and S.U. acknowledge financial support from the Danish Council for Independent Research, Natural Sciences under the Sapere Aude program (Grant Nos. DFF-4002-00029 and DFF-4090-00125). Access to the Artemis Facility was funded by STFC. Open-access data underpinning this publication can be accessed at http://dx.doi.org/10.17630/35bf1069-6ed4-4b08-9eca-0bf5483ad753. Amer chemical soc Washington}, URL = {://WOS:000361252700033}, DOI = {10.1021/acs.nanolett.5b01967}, EndNoteRefType = {Journal Article}, Year = {2015} } - P. Wopperer, P. M. Dinh, P. G. Reinhard, and E. Suraud, “Electrons as probes of dynamics in molecules and clusters: A contribution from Time Dependent Density Functional Theory,” Physics Reports-Review Section of Physics Letters, vol. 562, pp. 1-68, 2015.
[Bibtex]@article{20.0, Author = {Wopperer, P. and Dinh, P. M. and Reinhard, P. G. and Suraud, E.}, Title = {Electrons as probes of dynamics in molecules and clusters: A contribution from Time Dependent Density Functional Theory}, Journal = {Physics Reports-Review Section of Physics Letters}, Volume = {562}, Pages = {1-68}, Month = {Feb}, Shorttitle = {Electrons as probes of dynamics in molecules and clusters: A contribution from Time Dependent Density Functional Theory}, ISSN = {0370-1573}, Keywords = {Time-Dependent Density Functional Theory Electronic observables Ionization Lasers Charged projectiles Photo-Electron Spectrum Photoelectron Angular Distribution Orientation averaging Self-interaction correction Time-resolved observables Temperature effects Dissipation effects self-interaction correction intense laser fields simple metal-clusters generalized gradient approximation above-threshold ionization hartree-fock calculations photoelectron-spectra sodium clusters na clusters schrodinger-equation}, Abstract = {There are various ways to analyze the dynamical response of clusters and molecules to electromagnetic perturbations. Particularly rich information can be obtained from measuring the properties of electrons emitted in the course of the excitation dynamics. Such an analysis of electron signals covers observables such as total ionization, Photo-Electron Spectra (PES), Photoelectron Angular Distributions (PAD), and ideally combined PES/PAD. It has a long history in molecular physics and was increasingly used in cluster physics as well. Recent progress in the design of new light sources (high intensity, high frequency, ultra short pulses) opens new possibilities for measurements and thus has renewed the interest on these observables, especially for the analysis of various dynamical scenarios, well beyond a simple access to electronic density of states. This, in turn, has motivated many theoretical investigations of the dynamics of electronic emission for molecules and clusters up to such a complex and interesting system as C-60. A theoretical tool of choice is here Time-Dependent Density Functional Theory (TDDFT) propagated in real time and on a spatial grid, and augmented by a Self-Interaction Correction (SIC). This provides a pertinent, robust, and efficient description of electronic emission including the detailed pattern of PES and PAD. A direct comparison between experiments and well founded elaborate microscopic theories is thus readily possible, at variance with more demanding observables such as for example fragmentation or dissociation cross sections. The purpose of this paper is to describe the theoretical tools developed on the basis of real-time and real-space TDDFT and to address in a realistic manner the analysis of electronic emission following irradiation of clusters and molecules by various laser pulses. After a general introduction, we shall present in a second part the available experimental results motivating such studies, starting from the simplest total ionization signals to the more elaborate PES and PAD, possibly combining them and/or resolving them in time. This experimental discussion will be complemented in a third part by a presentation of available theoretical tools focusing on TDDFT and detailing the methods used to address ionization observables. We shall also discuss the shortcomings of standard versions of TDDFT, especially what concerns the SIC problem, and show how to improve formally and practically the theory on that aspect. A long fourth part will be devoted to representative results. We shall illustrate the use of total ionization in pump and probe scenarios with fs lasers for tracking ionic dynamics in clusters. More challenging from the experimental point of view is pump and probe setups using attosecond pulses. The effort there is more on the capability to define proper signals to be measured/computed at such a short time scale. TDDFT analysis provides here a valuable tool in the search for the most efficient observables. PES and PAD will allow one to address more directly electronic dynamics itself by means of fs or ns laser pulses. We shall in particular discuss the impact of the dynamical regime in PES and PAD. We shall end this fourth part by addressing the role of temperature in PES and PAD. When possible, the results will be directly compared to experiments. The fifth part of the paper will be devoted to future directions of investigations. From the rich choice of developments, we shall in particular address two aspects. We shall start to discuss the information content of energy/angular spectra of emitted electrons in case of excitation by swift and highly charged ions rather than lasers. The second issue concerns the account of dissipative effects in TDDFT to be able to consider longer laser pulses where the competition between direct electron emission and thermalization is known to play a role as, e.g., in experiments with C-60. Although such questions have been superficially addressed in the simple case of alkaline clusters by means of semi-classical methods, no satisfying quantum formulation, compulsory for most realistic systems, is yet available. First encouraging results will be presented on that occasion. We shall finally give a short conclusion. (C) 2014 Elsevier B.V. All rights reserved.}, Note = {ISI Document Delivery No.: CC1CB Times Cited: 4 Cited Reference Count: 245 Wopperer, P. Dinh, P. M. Reinhard, P. -G. Suraud, E. ITN-CORINF [ANR 10-BLAN-0428, 10-BLAN-0411, 11-ISO4-0003, 264951]; Institut Universitaire de France The authors gratefully thank K. Andrae, C. Bordas, F. Calvayrac, J.-M. Escartin, B. and M. Farizon, B. Faber, T. Fennel, C.Z. Gao, M. Ivanov, P. Klupfel, F.Lepine, K.-H. Meiwes-Broer, J. Messud, A. Pohl, P. Romaniello, J.-M. Rost, N. Slama, O. Smirnova, J. Tiggesbatumker, M. Vincendon, B. von Issendorff, Z.P. Wang, and F.-S. Zhang, for fruitful discussions during the realization of this work. The authors would like to acknowledge financial support from ANR 10-BLAN-0428, 10-BLAN-0411, 11-ISO4-0003, ITN-CORINF (grant agreement number 264951), and the Institut Universitaire de France. The theoretical work was granted access to the HPC resources of IDRIS under the allocation 2013-095115 made by GENCI (Grand Equipement National de Calcul Intensif), of CalMiP (Calcul en Midi-Pyrenees) under the allocation P1238, and of RRZE (Regionales Rechenzentrum Erlangen). Elsevier science bv Amsterdam}, URL = {://WOS:000350077700001}, DOI = {10.1016/j.physrep.2014.07.003}, EndNoteRefType = {Journal Article}, Year = {2015} } - D. Hauser, S. Lee, F. Carelli, S. Spieler, O. Lakhmanskaya, E. S. Endres, S. S. Kumar, F. Gianturco, and R. Wester, “Rotational state-changing cold collisions of hydroxyl ions with helium,” Nature Physics, vol. 11, iss. 6, pp. 467-470, 2015.
[Bibtex]@article{20.1, Author = {Hauser, D. and Lee, S. and Carelli, F. and Spieler, S. and Lakhmanskaya, O. and Endres, E. S. and Kumar, S. S. and Gianturco, F. and Wester, R.}, Title = {Rotational state-changing cold collisions of hydroxyl ions with helium}, Journal = {Nature Physics}, Volume = {11}, Number = {6}, Pages = {467-470}, Month = {Jun}, Shorttitle = {Rotational state-changing cold collisions of hydroxyl ions with helium}, ISSN = {1745-2473}, Keywords = {molecular-ions inelastic-collisions chemical-reactions trap energies velocity oh}, Abstract = {Cold molecules are important for many applications(1), from fundamental precision measurements(2), quantum information processing(3), quantum-controlled chemistry(4), to understanding the cold interstellar medium(5). Molecular ions are known to be cooled efficiently in sympathetic collisions with cold atoms or ions(6-8). However, little knowledge is available on the elementary cooling steps, because the determination of quantum state-to-state collision rates at low temperature is very challenging for both experiment and theory. Here we present a method to manipulate molecular quantum states by non-resonant photodetachment. Based on this we provide absolute quantum scattering rate coefficients under full quantum state control for the rotationally inelastic collision of hydroxyl anions with helium. Experiment and quantum scattering theory show excellent agreement without adjustable parameters. Very similar rate coefficients are obtained for two different isotopes, which is linked to several quantum scattering resonances appearing at different energies. The presented method is also applicable to polyatomic systems and will help elucidate non-radiative processes in polyaromatic hydrocarbons and protein chromophores.}, Note = {ISI Document Delivery No.: CJ5TK Times Cited: 1 Cited Reference Count: 29 Hauser, Daniel Lee, Seunghyun Carelli, Fabio Spieler, Steffen Lakhmanskaya, Olga Endres, Eric S. Kumar, Sunil S. Gianturco, Franco Wester, Roland European Research Council under ERC [279898]; Fond National de la Recherche Luxembourg This work has been supported by the European Research Council under ERC grant agreement No. 279898. E.S.E. acknowledges support from the Fond National de la Recherche Luxembourg. We also acknowledge the High-Performance Computing Centre at the University of Innsbruck. Nature publishing group London}, URL = {://WOS:000355552200011}, DOI = {10.1038/nphys3326}, EndNoteRefType = {Journal Article}, Year = {2015} } - M. Chergui, “Ultrafast Photophysics of Transition Metal Complexes,” Accounts of Chemical Research, vol. 48, iss. 3, pp. 801-808, 2015.
[Bibtex]@article{24.3, Author = {Chergui, M.}, Title = {Ultrafast Photophysics of Transition Metal Complexes}, Journal = {Accounts of Chemical Research}, Volume = {48}, Number = {3}, Pages = {801-808}, Month = {Mar}, Shorttitle = {Ultrafast Photophysics of Transition Metal Complexes}, ISSN = {0001-4842}, Keywords = {ray-absorption spectroscopy 2-dimensional electronic spectroscopy resolved fluorescence spectroscopy excited-state dynamics femtosecond fluorescence polypyridine complexes emission-spectroscopy transient absorption structural dynamics up-conversion}, Abstract = {CONSPECTUS: The properties of transition metal complexes are interesting not only for their potential applications in solar energy conversion, OLEDs, molecular electronics, biology, photochemistry, etc. but also for their fascinating photophysical properties that call for a rethinking of fundamental concepts. With the advent of ultrafast spectroscopy over 25 years ago and, more particularly, with improvements in the past 10-15 years, a new area of study was opened that has led to insightful observations of the intramolecular relaxation processes such as internal conversion (IC), intersystem crossing (ISC), and intramolecular vibrational redistribution (IVR). Indeed, ultrafast optical spectroscopic tools, such as fluorescence up-conversion, show that in many cases, intramolecular relaxation processes can be extremely fast and even shorter than time scales of vibrations. In addition, more and more examples are appearing showing that ultrafast ISC rates do not scale with the magnitude of the metal spin orbit coupling constant, that is, that there is no heavy-atom effect on ultrafast time scales. It appears that the structural dynamics of the system and the density of states play a crucial role therein. While optical spectroscopy delivers an insightful picture of electronic relaxation processes involving valence orbitals, the photophysics of metal complexes involves excitations that may be centered on the metal (called metal-centered or MC) or the ligand (called ligand-centered or LC) or involve a transition from one to the other or vice versa (called MLCT or LMCT). These excitations call for an element-specific probe of the photophysics, which is achieved by X-ray absorption spectroscopy. In this case, transitions from core orbitals to valence orbitals or higher allow probing the electronic structure changes induced by the optical excitation of the valence orbitals, while also delivering information about the geometrical rearrangement of the neighbor atoms around the atom of interest. With the emergence of new instruments such as X-ray free electron lasers (XFELs), it is now possible to perform ultrafast laser pump/X-ray emission probe experiments. In this case, one probes the density of occupied states. These core-level spectroscopies and other emerging ones, such as photoelectron spectroscopy of solutions, are delivering a hitherto unseen degree of detail into the photophysics of metal-based molecular complexes. In this Account, we will give examples of applications of the various methods listed above to address specific photophysical processes.}, Note = {ISI Document Delivery No.: CD8EB Times Cited: 1 Cited Reference Count: 71 Chergui, Majed Swiss NSF This work was supported by the Swiss NSF. Amer chemical soc Washington}, URL = {://WOS:000351326900032}, DOI = {10.1021/ar500358q}, EndNoteRefType = {Journal Article}, Year = {2015} } - G. Aubock and M. Chergui, “Sub-50-fs photoinduced spin crossover in Fe(bpy)(3) (2+),” Nature Chemistry, vol. 7, iss. 8, pp. 629-633, 2015.
[Bibtex]@article{25.3, Author = {Aubock, G. and Chergui, M.}, Title = {Sub-50-fs photoinduced spin crossover in Fe(bpy)(3) (2+)}, Journal = {Nature Chemistry}, Volume = {7}, Number = {8}, Pages = {629-633}, Month = {Aug}, Shorttitle = {Sub-50-fs photoinduced spin crossover in Fe(bpy)(3) (2+)}, ISSN = {1755-4330}, Keywords = {excited-states transient absorption ultrafast dynamics ferrous complexes iron(ii) complex relaxation spectroscopy subpicosecond systems charge}, Abstract = {It is known that excitation by visible light of the singlet metal-to-ligand charge-transfer (1MLCT) states of Fe(II) complexes leads to population of the lowest-lying high-spin quintet state (T-5) with unity quantum yield. Here we investigate this so-called spin crossover (SCO) transition in aqueous iron(II) tris(bipyridine). We use pump-probe transient absorption spectroscopy with a high time resolution of <60 fs in the ultraviolet probe range, in which the T-5 state absorbs, and of <40 fs in the visible probe range, in which both the hot MLCT state and the T-5 state absorb. Our results show that the T-5 state is impulsively populated in less than 50 fs, which is the time we measured for the depopulation of the MCLT manifold. We propose that non-totally-symmetric modes mediate the process, possibly high-frequency modes of the bipyridine (bpy) ligand. These results show that even though the SCO process in Fe(II) complexes represents a strongly spin-forbidden (Delta S = 2) two-electron transition, spin flipping occurs at near subvibrational times and is intertwined with the electron and structural dynamics of the system.}, Note = {ISI Document Delivery No.: CN6FM Times Cited: 0 Cited Reference Count: 34 Auboeck, Gerald Chergui, Majed Swiss National Science Foundation via the National Centre of Competence in Research Molecular Ultrafast Science and Technology [206021_121300] This work was supported by the Swiss National Science Foundation via the National Centre of Competence in Research Molecular Ultrafast Science and Technology and by Research Equipment grant 206021_121300. Nature publishing group London}, URL = {://WOS:000358529600007}, DOI = {10.1038/nchem.2305}, EndNoteRefType = {Journal Article}, Year = {2015} } - D. Fabris, T. Witting, W. A. Okell, D. J. Walke, P. Matia-Hernando, J. Henkel, T. R. Barillot, M. Lein, J. P. Marangos, and J. W. G. Tisch, “Synchronized pulses generated at 20 eV and 90 eV for attosecond pump-probe experiments,” Nature Photonics, vol. 9, iss. 6, p. 383-+, 2015.
[Bibtex]@article{32.4, Author = {Fabris, D. and Witting, T. and Okell, W. A. and Walke, D. J. and Matia-Hernando, P. and Henkel, J. and Barillot, T. R. and Lein, M. and Marangos, J. P. and Tisch, J. W. G.}, Title = {Synchronized pulses generated at 20 eV and 90 eV for attosecond pump-probe experiments}, Journal = {Nature Photonics}, Volume = {9}, Number = {6}, Pages = {383-+}, Month = {Jun}, Shorttitle = {Synchronized pulses generated at 20 eV and 90 eV for attosecond pump-probe experiments}, ISSN = {1749-4885}, Keywords = {harmonic-generation nonlinear optics deep-ultraviolet intense photoabsorption fibers fields fs}, Abstract = {The development of attosecond pulses across different photon energies is an essential precursor to performing pump-probe attosecond experiments in complex systems, where the potential of attosecond science(1) can be further developed(2,3). We report the generation and characterization of synchronized extreme ultraviolet (90 eV) and vacuum ultraviolet (20 eV) pulses, generated simultaneously via high-harmonic generation. The vacuum ultraviolet pulses are well suited for pump-probe experiments that exploit the high photo-ionization cross-sections of many molecules in this spectral region(4) as well as the higher photon flux due to the higher conversion efficiency of the high harmonic generation process at these energies(5). We temporally characterized all pulses using the attosecond streaking technique(6) and the FROG-CRAB retrieval method(7). We report 576 +/- 16 as pulses at 20 eV and 257 +/- 21 as pulses at 90 eV. Our demonstration of synchronized attosecond pulses at different photon energies, which are inherently jitter-free due to the common-path geometry implemented, offers unprecedented possibilities for pump-probe studies.}, Note = {ISI Document Delivery No.: CJ1GR Times Cited: 1 Cited Reference Count: 32 Fabris, D. Witting, T. Okell, W. A. Walke, D. J. Matia-Hernando, P. Henkel, J. Barillot, T. R. Lein, M. Marangos, J. P. Tisch, J. W. G. Engineering and Physical Sciences Research Council (EPSRC) [(UK) EP/I032517/1]; European Research Council (ERC) through ASTEX project [290467]; Deutsche Forschungsgemeinschaft [LE 2163/6-1] This work was supported financially by the Engineering and Physical Sciences Research Council (EPSRC) through grant (UK) EP/I032517/1, by the European Research Council (ERC) through ASTEX project 290467, and by the Deutsche Forschungsgemeinschaft through grant no. LE 2163/6-1. The authors thank N. Powell, A. Gregory and P. Ruthven for technical support. Nature publishing group London}, URL = {://WOS:000355232400011}, DOI = {10.1038/nphoton.2015.77}, EndNoteRefType = {Journal Article}, Year = {2015} } - S. Neppl, R. Ernstorfer, A. L. Cavalieri, C. Lemell, G. Wachter, E. Magerl, E. M. Bothschafter, M. Jobst, M. Hofstetter, U. Kleineberg, J. V. Barth, D. Menzel, J. Burgdorfer, P. Feulner, F. Krausz, and R. Kienberger, “Direct observation of electron propagation and dielectric screening on the atomic length scale,” Nature, vol. 517, iss. 7534, pp. 342-346, 2015.
[Bibtex]@article{41.5, Author = {Neppl, S. and Ernstorfer, R. and Cavalieri, A. L. and Lemell, C. and Wachter, G. and Magerl, E. and Bothschafter, E. M. and Jobst, M. and Hofstetter, M. and Kleineberg, U. and Barth, J. V. and Menzel, D. and Burgdorfer, J. and Feulner, P. and Krausz, F. and Kienberger, R.}, Title = {Direct observation of electron propagation and dielectric screening on the atomic length scale}, Journal = {Nature}, Volume = {517}, Number = {7534}, Pages = {342-346}, Month = {Jan}, Shorttitle = {Direct observation of electron propagation and dielectric screening on the atomic length scale}, ISSN = {0028-0836}, Keywords = {metal-surfaces photoemission spectroscopy}, Abstract = {The propagation and transport of electrons in crystals is a fundamental process pertaining to the functioning of most electronic devices. Microscopic theories describe this phenomenon as being based on the motion of Bloch wave packets(1). These wave packets are superpositions of individual Bloch states with the group velocity determined by the dispersion of the electronic band structure near the central wavevector in momentum space1. This concept has been verified experimentally in artificial superlattices by the observation of Bloch oscillations(2)-periodic oscillations of electrons in real and momentum space. Here we present a direct observation of electron wave packet motion in a real-space and real-time experiment, on length and time scales shorter than the Bloch oscillation amplitude and period. We show that attosecond metrology(3) (1 as=10(-18) seconds) now enables quantitative insight into weakly disturbed electron wave packet propagation on the atomic length scale without being hampered by scattering effects, which inevitably occur over macroscopic propagation length scales. Weuse sub-femtosecond(less than 10(-15) seconds) extreme-ultraviolet light pulses(3) to launch photoelectron wave packets inside a tungsten crystal that is covered by magnesium films of varied, well-defined thicknesses of a few angstroms(4). Probing the moment of arrival of the wave packets at the surface with attosecond precision reveals free-electron-like, ballistic propagation behaviour inside the magnesium adlayer-constituting the semi-classical limit of Bloch wave packet motion. Real-time access to electron transport through atomic layers and interfaces promises unprecedented insight into phenomena that may enable the scaling of electronic and photonic circuits to atomic dimensions. In addition, this experiment allows us to determine the penetration depth of electrical fields at optical frequencies at solid interfaces on the atomic scale.}, Note = {ISI Document Delivery No.: AY8NK Times Cited: 10 Cited Reference Count: 30 Neppl, S. Ernstorfer, R. Cavalieri, A. L. Lemell, C. Wachter, G. Magerl, E. Bothschafter, E. M. Jobst, M. Hofstetter, M. Kleineberg, U. Barth, J. V. Menzel, D. Burgdoerfer, J. Feulner, P. Krausz, F. Kienberger, R. Munich-Centre for Advanced Photonics; FWF special research programs [SFB-041, SFB-049, P21141-N16]; International Max Planck Research School for Advanced Photon Science (IMPRS-APS); ERC; Helmholtz Zentrum Berlin This research was supported by the Munich-Centre for Advanced Photonics. C.L., G.W. and J.B. acknowledge support by the FWF special research programs SFB-041 (ViCoM) and SFB-049 (NextLite) and project P21141-N16. G.W. is supported by the International Max Planck Research School for Advanced Photon Science (IMPRS-APS). R.K. acknowledges an ERC Starting Grant Calculations have been performed on the Vienna Scientific Cluster. S.N. and P.F. thank the Helmholtz Zentrum Berlin for support. We thank P. Echenique, E. E. Krasovskii, A. Kazansky and A. D. Sanchez-Portal for discussions. Nature publishing group London}, URL = {://WOS:000347810300040}, DOI = {10.1038/nature14094}, EndNoteRefType = {Journal Article}, Year = {2015} } - A. Adare, S. Afanasiev, C. Aidala, N. N. Ajitanand, Y. Akiba, R. Akimoto, H. Al-Bataineh, J. Alexander, M. Alfred, H. Al-Ta’ani, K. R. Andrews, A. Angerami, K. Aoki, N. Apadula, L. Aphecetche, E. Appelt, Y. Aramaki, R. Armendariz, S. H. Aronson, J. Asai, H. Asano, E. C. Aschenauer, E. T. Atomssa, R. Averbeck, T. C. Awes, B. Azmoun, V. Babintsev, M. Bai, G. Baksay, L. Baksay, A. Baldisseri, N. S. Bandara, B. Bannier, K. N. Barish, P. D. Barnes, B. Bassalleck, A. T. Basye, S. Bathe, S. Batsouli, V. Baublis, C. Baumann, A. Bazilevsky, M. Beaumier, S. Beckman, S. Belikov, R. Belmont, J. Ben-Benjamin, R. Bennett, A. Berdnikov, Y. Berdnikov, J. H. Bhom, A. A. Bickley, D. S. Blau, J. G. Boissevain, J. S. Bok, H. Borel, K. Boyle, M. L. Brooks, D. Broxmeyer, J. Bryslawskyj, H. Buesching, V. Bumazhnov, G. Bunce, S. Butsyk, C. M. Camacho, S. Campbell, A. Caringi, P. Castera, B. S. Chang, W. C. Chang, J. L. Charvet, C. H. Chen, S. Chernichenko, C. Y. Chi, J. Chiba, M. Chiu, I. J. Choi, J. B. Choi, R. K. Choudhury, P. Christiansen, T. Chujo, P. Chung, A. Churyn, O. Chvala, V. Cianciolo, Z. Citron, C. R. Cleven, B. A. Cole, M. P. Comets, Z. C. del Valle, M. Connors, P. Constantin, M. Csanad, T. Csorgo, T. Dahms, S. Dairaku, I. Danchev, D. Danley, K. Das, A. Datta, and others, “Measurements of Elliptic and Triangular Flow in High-Multiplicity He-3 + Au Collisions at root s(NN)=200 GeV,” Physical Review Letters, vol. 115, iss. 14, 2015.
[Bibtex]@article{7.5, Author = {Adare, A. and Afanasiev, S. and Aidala, C. and Ajitanand, N. N. and Akiba, Y. and Akimoto, R. and Al-Bataineh, H. and Alexander, J. and Alfred, M. and Al-Ta'ani, H. and Andrews, K. R. and Angerami, A. and Aoki, K. and Apadula, N. and Aphecetche, L. and Appelt, E. and Aramaki, Y. and Armendariz, R. and Aronson, S. H. and Asai, J. and Asano, H. and Aschenauer, E. C. and Atomssa, E. T. and Averbeck, R. and Awes, T. C. and Azmoun, B. and Babintsev, V. and Bai, M. and Baksay, G. and Baksay, L. and Baldisseri, A. and Bandara, N. S. and Bannier, B. and Barish, K. N. and Barnes, P. D. and Bassalleck, B. and Basye, A. T. and Bathe, S. and Batsouli, S. and Baublis, V. and Baumann, C. and Bazilevsky, A. and Beaumier, M. and Beckman, S. and Belikov, S. and Belmont, R. and Ben-Benjamin, J. and Bennett, R. and Berdnikov, A. and Berdnikov, Y. and Bhom, J. H. and Bickley, A. A. and Blau, D. S. and Boissevain, J. G. and Bok, J. S. and Borel, H. and Boyle, K. and Brooks, M. L. and Broxmeyer, D. and Bryslawskyj, J. and Buesching, H. and Bumazhnov, V. and Bunce, G. and Butsyk, S. and Camacho, C. M. and Campbell, S. and Caringi, A. and Castera, P. and Chang, B. S. and Chang, W. C. and Charvet, J. L. and Chen, C. H. and Chernichenko, S. and Chi, C. Y. and Chiba, J. and Chiu, M. and Choi, I. J. and Choi, J. B. and Choudhury, R. K. and Christiansen, P. and Chujo, T. and Chung, P. and Churyn, A. and Chvala, O. and Cianciolo, V. and Citron, Z. and Cleven, C. R. and Cole, B. A. and Comets, M. P. and del Valle, Z. C. and Connors, M. and Constantin, P. and Csanad, M. and Csorgo, T. and Dahms, T. and Dairaku, S. and Danchev, I. and Danley, D. and Das, K. and Datta, A. and others }, Title = {Measurements of Elliptic and Triangular Flow in High-Multiplicity He-3 + Au Collisions at root s(NN)=200 GeV}, Journal = {Physical Review Letters}, Volume = {115}, Number = {14}, Month = {Sep}, Shorttitle = {Measurements of Elliptic and Triangular Flow in High-Multiplicity He-3 + Au Collisions at root s(NN)=200 GeV}, ISSN = {0031-9007}, Keywords = {heavy-ion collisions range angular-correlations p-pb collisions nuclear collisions root-s-nn=200 gev collective flow phenix collaboration detector tev}, Abstract = {We present the first measurement of elliptic (v(2)) and triangular (v(3)) flow in high-multiplicity He-3 + Au collisions at root s(NN) = 200 GeV. Two-particle correlations, where the particles have a large separation in pseudorapidity, are compared in He-3 + Au and in p + p collisions and indicate that collective effects dominate the second and third Fourier components for the correlations observed in the He-3 + Au system. The collective behavior is quantified in terms of elliptic v(2) and triangular v(3) anisotropy coefficients measured with respect to their corresponding event planes. The v(2) values are comparable to those previously measured in d + Au collisions at the same nucleon-nucleon center-of-mass energy. Comparisons with various theoretical predictions are made, including to models where the hot spots created by the impact of the three He-3 nucleons on the Au nucleus expand hydrodynamically to generate the triangular flow. The agreement of these models with data may indicate the formation of low-viscosity quark-gluon plasma even in these small collision systems.}, Note = {ISI Document Delivery No.: CS1HT Times Cited: 0 Cited Reference Count: 37 Adare, A. Afanasiev, S. Aidala, C. Ajitanand, N. N. Akiba, Y. Akimoto, R. Al-Bataineh, H. Alexander, J. Alfred, M. Al-Ta'ani, H. Andrews, K. R. Angerami, A. Aoki, K. Apadula, N. Aphecetche, L. Appelt, E. Aramaki, Y. Armendariz, R. Aronson, S. H. Asai, J. Asano, H. Aschenauer, E. C. Atomssa, E. T. Averbeck, R. Awes, T. C. Azmoun, B. Babintsev, V. Bai, M. Baksay, G. Baksay, L. Baldisseri, A. Bandara, N. S. Bannier, B. Barish, K. N. Barnes, P. D. Bassalleck, B. Basye, A. T. Bathe, S. Batsouli, S. Baublis, V. Baumann, C. Bazilevsky, A. Beaumier, M. Beckman, S. Belikov, S. Belmont, R. Ben-Benjamin, J. Bennett, R. Berdnikov, A. Berdnikov, Y. Bhom, J. H. Bickley, A. A. Blau, D. S. Boissevain, J. G. Bok, J. S. Borel, H. Boyle, K. Brooks, M. L. Broxmeyer, D. Bryslawskyj, J. Buesching, H. Bumazhnov, V. Bunce, G. Butsyk, S. Camacho, C. M. Campbell, S. Caringi, A. Castera, P. Chang, B. S. Chang, W. C. Charvet, J. -L. Chen, C. -H. Chernichenko, S. Chi, C. Y. Chiba, J. Chiu, M. Choi, I. J. Choi, J. B. Choudhury, R. K. Christiansen, P. Chujo, T. Chung, P. Churyn, A. Chvala, O. Cianciolo, V. Citron, Z. Cleven, C. R. Cole, B. A. Comets, M. P. del Valle, Z. Conesa Connors, M. Constantin, P. Csanad, M. Csoergo, T. Dahms, T. Dairaku, S. Danchev, I. Danley, D. Das, K. Datta, A. Daugherity, M. S. David, G. Dayananda, M. K. Deaton, M. B. DeBlasio, K. Dehmelt, K. Delagrange, H. Denisov, A. d'Enterria, D. Deshpande, A. Desmond, E. J. Dharmawardane, K. V. Dietzsch, O. Dion, A. Diss, P. B. Do, J. H. Donadelli, M. D'Orazio, L. Drapier, O. Drees, A. Drees, K. A. Dubey, A. K. Durham, J. M. Durum, A. Dutta, D. Dzhordzhadze, V. Edwards, S. Efremenko, Y. V. Egdemir, J. Ellinghaus, F. Emam, W. S. Engelmore, T. Enokizono, A. En'yo, H. Esumi, S. Eyser, K. O. Fadem, B. Feege, N. Fields, D. E. Finger, M. Finger, M., Jr. Fleuret, F. Fokin, S. L. Fraenkel, Z. Frantz, J. E. Franz, A. Frawley, A. D. Fujiwara, K. Fukao, Y. Fusayasu, T. Gadrat, S. Gal, C. Gallus, P. Garg, P. Garishvili, I. Ge, H. Giordano, F. Glenn, A. Gong, H. Gong, X. Gonin, M. Gosset, J. Goto, Y. de Cassagnac, R. Granier Grau, N. Greene, S. V. Grim, G. Perdekamp, M. Grosse Gu, Y. Gunji, T. Guo, L. Gustafsson, H. -A. Hachiya, T. Henni, A. Hadj Haegemann, C. Haggerty, J. S. Hahn, K. I. Hamagaki, H. Hamblen, J. Hamilton, H. F. Han, R. Han, S. Y. Hanks, J. Harada, H. Harper, C. Hartouni, E. P. Haruna, K. Hasegawa, S. Haseler, T. O. S. Hashimoto, K. Haslum, E. Hayano, R. He, X. Heffner, M. Hemmick, T. K. Hester, T. Hiejima, H. Hill, J. C. Hobbs, R. Hohlmann, M. Hollis, R. S. Holzmann, W. Homma, K. Hong, B. Horaguchi, T. Hori, Y. Hornback, D. Hoshino, T. Hotvedt, N. Huang, J. Huang, S. Ichihara, T. Ichimiya, R. Iinuma, H. Ikeda, Y. Imai, K. Imrek, J. Inaba, M. Inoue, Y. Iordanova, A. Isenhower, D. Isenhower, L. Ishihara, M. Isobe, T. Issah, M. Isupov, A. Ivanishchev, D. Iwanaga, Y. Jacak, B. V. Jezghani, M. Jia, J. Jiang, X. Jin, J. Jinnouchi, O. John, D. Johnson, B. M. Jones, T. Joo, K. S. Jouan, D. Jumper, D. S. Kajihara, F. Kametani, S. Kamihara, N. Kamin, J. Kanda, S. Kaneta, M. Kaneti, S. Kang, B. H. Kang, J. H. Kang, J. S. Kanou, H. Kapustinsky, J. Karatsu, K. Kasai, M. Kawall, D. Kawashima, M. Kazantsev, A. V. Kempel, T. Key, J. A. Khachatryan, V. Khanzadeev, A. Kijima, K. M. Kikuchi, J. Kim, A. Kim, B. I. Kim, C. Kim, D. H. Kim, D. J. Kim, E. Kim, E. -J. Kim, G. W. Kim, M. Kim, S. H. Kim, Y. -J. Kim, Y. K. Kimelman, B. Kinney, E. Kiriluk, K. Kiss, A. Kistenev, E. Kitamura, R. Kiyomichi, A. Klatsky, J. Klay, J. Klein-Boesing, C. Kleinjan, D. Kline, P. Koblesky, T. Kochenda, L. Kochetkov, V. Komkov, B. Konno, M. Koster, J. Kotchetkov, D. Kotov, D. Kozlov, A. Kral, A. Kravitz, A. Kubart, J. Kunde, G. J. Kurihara, N. Kurita, K. Kurosawa, M. Kweon, M. J. Kwon, Y. Kyle, G. S. Lacey, R. Lai, Y. S. Lajoie, J. G. Layton, D. Lebedev, A. Lee, D. M. Lee, J. Lee, K. B. Lee, K. S. Lee, M. K. Lee, S. Lee, S. H. Lee, S. R. Lee, T. Leitch, M. J. Leite, M. A. L. Lenzi, B. Li, X. Lichtenwalner, P. Liebing, P. Lim, S. H. Levy, L. A. Linden Liska, T. Litvinenko, A. Liu, H. Liu, M. X. Love, B. Lynch, D. Maguire, C. F. Makdisi, Y. I. Makek, M. Malakhov, A. Malik, M. D. Manion, A. Manko, V. I. Mannel, E. Mao, Y. Masek, L. Masui, H. Matathias, F. McCumber, M. McGaughey, P. L. McGlinchey, D. McKinney, C. Means, N. Meles, A. Mendoza, M. Meredith, B. Miake, Y. Mibe, T. Mignerey, A. C. Mikes, P. Miki, K. Miller, T. E. Milov, A. Mioduszewski, S. Mishra, D. K. Mishra, M. Mitchell, J. T. Mitrovski, M. Miyachi, Y. Miyasaka, S. Mizuno, S. Mohanty, A. K. Montuenga, P. Moon, H. J. Moon, T. Morino, Y. Morreale, A. Morrison, D. P. Motschwiller, S. Moukhanova, T. V. Mukhopadhyay, D. Murakami, T. Murata, J. Mwai, A. Nagamiya, S. Nagashima, K. Nagata, Y. Nagle, J. L. Naglis, M. Nagy, M. I. Nakagawa, I. Nakagomi, H. Nakamiya, Y. Nakamura, K. R. Nakamura, T. Nakano, K. Nam, S. Nattrass, C. Netrakanti, P. K. Newby, J. Nguyen, M. Nihashi, M. Niida, T. Nishimura, S. Norman, B. E. Nouicer, R. Novak, T. Novitzky, N. Nyanin, A. S. Oakley, C. O'Brien, E. Oda, S. X. Ogilvie, C. A. Ohnishi, H. Oka, M. Okada, K. Omiwade, O. O. Onuki, Y. Koop, J. D. Orjuela Osborn, J. D. Oskarsson, A. Ouchida, M. Ozawa, K. Pak, R. Pal, D. Palounek, A. P. T. Pantuev, V. Papavassiliou, V. Park, B. H. Park, I. H. Park, J. Park, J. S. Park, S. Park, S. K. Park, W. J. Pate, S. F. Patel, L. Patel, M. Pei, H. Peng, J. -C. Pereira, H. Perepelitsa, D. V. Perera, G. D. N. Peresedov, V. Peressounko, D. Yu. Perry, J. Petti, R. Pinkenburg, C. Pinson, R. Pisani, R. P. Proissl, M. Purschke, M. L. Purwar, A. K. Qu, H. Rak, J. Rakotozafindrabe, A. Ramson, B. J. Ravinovich, I. Read, K. F. Rembeczki, S. Reuter, M. Reygers, K. Reynolds, D. Riabov, V. Riabov, Y. Richardson, E. Rinn, T. Roach, D. Roche, G. Rolnick, S. D. Romana, A. Rosati, M. Rosen, C. A. Rosendahl, S. S. E. Rosnet, P. Rowan, Z. Rubin, J. G. Rukoyatkin, P. Ruzicka, P. Rykov, V. L. Sahlmueller, B. Saito, N. Sakaguchi, T. Sakai, S. Sakashita, K. Sakata, H. Sako, H. Samsonov, V. Sano, S. Sarsour, M. Sato, S. Sato, T. Savastio, M. Sawada, S. Schaefer, B. Schmoll, B. K. Sedgwick, K. Seele, J. Seidl, R. Semenov, A. Yu. Semenov, V. Sen, A. Seto, R. Sett, P. Sexton, A. Sharma, D. Shein, I. Shevel, A. Shibata, T. -A. Shigaki, K. Shim, H. H. Shimomura, M. Shoji, K. Shukla, P. Sickles, A. Silva, C. L. Silvermyr, D. Silvestre, C. Sim, K. S. Singh, B. K. Singh, C. P. Singh, V. Skutnik, S. Slunecka, M. Snowball, M. Sodre, T. Soldatov, A. Soltz, R. A. Sondheim, W. E. Sorensen, S. P. Sourikova, I. V. Staley, F. Stankus, P. W. Stenlund, E. Stepanov, M. Ster, A. Stoll, S. P. Sugitate, T. Suire, C. Sukhanov, A. Sumita, T. Sun, J. Sziklai, J. Tabaru, T. Takagi, S. Takagui, E. M. Takahara, A. Taketani, A. Tanabe, R. Tanaka, Y. Taneja, S. Tanida, K. Tannenbaum, M. J. Tarafdar, S. Taranenko, A. Tarjan, P. Tennant, E. Themann, H. Thomas, D. Thomas, T. L. Tieulent, R. Timilsina, A. Todoroki, T. Togawa, M. Toia, A. Tojo, J. Tomasek, L. Tomasek, M. Tomita, Y. Torii, H. Towell, C. L. Towell, R. Towell, R. S. Tram, V-N. Tserruya, I. Tsuchimoto, Y. Utsunomiya, K. Vale, C. Valle, H. van Hecke, H. W. Vazquez-Zambrano, E. Veicht, A. Velkovska, J. Vertesi, R. Vinogradov, A. A. Virius, M. Vossen, A. Vrba, V. Vznuzdaev, E. Wagner, M. Walker, D. Wang, X. R. Watanabe, D. Watanabe, K. Watanabe, Y. Watanabe, Y. S. Wei, F. Wei, R. Wessels, J. White, A. S. White, S. N. Winter, D. Woody, C. L. Wright, R. M. Wysocki, M. Xia, B. Xie, W. Xue, L. Yalcin, S. Yamaguchi, Y. L. Yamaura, K. Yang, R. Yanovich, A. Yasin, Z. Ying, J. Yokkaichi, S. Yoo, J. H. Yoo, J. S. Yoon, I. You, Z. Young, G. R. Younus, I. Yu, H. Yushmanov, I. E. Zajc, W. A. Zaudtke, O. Zelenski, A. Zhang, C. Zhou, S. Zimamyi, J. Zolin, L. Zou, L. Office of Nuclear Physics in the Office of Science of the Department of Energy; National Science Foundation; Renaissance Technologies LLC; Abilene Christian University Research Council; Research Foundation of SUNY; Dean of the College of Arts and Sciences, Vanderbilt University (U.S.A); Ministry of Education, Culture, Sports, Science, and Technology; Japan Society for the Promotion of Science (Japan); Conselho Nacional de Desenvolvimento Cientifico e Tecnologico; Fundacao de Amparo a Pesquisa do Estado de Sao Paulo (Brazil); Natural Science Foundation of China (People's Republic of China); Ministry of Science, Education, and Sports (Croatia); Ministry of Education, Youth and Sports (Czech Republic); Centre National de la Recherche Scientifique, Commissariat a l'Energie Atomique; Institut National de Physique Nucleaire et de Physique des Particules (France); Bundesministerium fur Bildung und Forschung, Deutscher Akademischer Austausch Dienst; Alexander von Humboldt Stiftung (Germany); National Science Fund; OTKA; Karoly Robert University College; Ch. Simonyi Fund (Hungary); Department of Atomic Energy; Department of Science and Technology (India); Israel Science Foundation (Israel); Basic Science Research Program through NRF of the Ministry of Education (Korea); Physics Department, Lahore University of Management Sciences (Pakistan); Ministry of Education and Science, Russian Academy of Sciences; Federal Agency of Atomic Energy (Russia); VR; Wallenberg Foundation (Sweden); U.S. Civilian Research and Development Foundation for the Independent States of the Former Soviet Union; Hungarian American Enterprise Scholarship Fund; US-Israel Binational Science Foundation We thank the staff of the Collider-Accelerator and Physics Departments at Brookhaven National Laboratory and the staff of the other PHENIX participating institutions for their vital contributions. We acknowledge support from the Office of Nuclear Physics in the Office of Science of the Department of Energy, the National Science Foundation, a sponsored research grant from Renaissance Technologies LLC, Abilene Christian University Research Council, Research Foundation of SUNY, and Dean of the College of Arts and Sciences, Vanderbilt University (U.S.A), Ministry of Education, Culture, Sports, Science, and Technology and the Japan Society for the Promotion of Science (Japan), Conselho Nacional de Desenvolvimento Cientifico e Tecnologico and Fundacao de Amparo a Pesquisa do Estado de Sao Paulo (Brazil), Natural Science Foundation of China (People's Republic of China), Ministry of Science, Education, and Sports (Croatia), Ministry of Education, Youth and Sports (Czech Republic), Centre National de la Recherche Scientifique, Commissariat a l'Energie Atomique, and Institut National de Physique Nucleaire et de Physique des Particules (France), Bundesministerium fur Bildung und Forschung, Deutscher Akademischer Austausch Dienst, and Alexander von Humboldt Stiftung (Germany), National Science Fund, OTKA, Karoly Robert University College, and the Ch. Simonyi Fund (Hungary), Department of Atomic Energy and Department of Science and Technology (India), Israel Science Foundation (Israel), Basic Science Research Program through NRF of the Ministry of Education (Korea), Physics Department, Lahore University of Management Sciences (Pakistan), Ministry of Education and Science, Russian Academy of Sciences, Federal Agency of Atomic Energy (Russia), VR and Wallenberg Foundation (Sweden), the U.S. Civilian Research and Development Foundation for the Independent States of the Former Soviet Union, the Hungarian American Enterprise Scholarship Fund, and the US-Israel Binational Science Foundation. Amer physical soc College pk}, URL = {://WOS:000361815100003}, DOI = {10.1103/PhysRevLett.115.142301}, EndNoteRefType = {Journal Article}, Year = {2015} } - T. Marchenko, S. Carniato, L. Journel, R. Guillemin, E. Kawerk, M. Zitnik, M. Kavcic, K. Bucar, R. Bohinc, M. Petric, V. V. da Cruz, F. Gel’mukhanov, and M. Simon, “Electron Dynamics in the Core-Excited CS2 Molecule Revealed through Resonant Inelastic X-Ray Scattering Spectroscopy,” Physical Review X, vol. 5, iss. 3, 2015.
[Bibtex]@article{9.0, Author = {Marchenko, T. and Carniato, S. and Journel, L. and Guillemin, R. and Kawerk, E. and Zitnik, M. and Kavcic, M. and Bucar, K. and Bohinc, R. and Petric, M. and da Cruz, V. V. and Gel'mukhanov, F. and Simon, M.}, Title = {Electron Dynamics in the Core-Excited CS2 Molecule Revealed through Resonant Inelastic X-Ray Scattering Spectroscopy}, Journal = {Physical Review X}, Volume = {5}, Number = {3}, Month = {Aug}, Shorttitle = {Electron Dynamics in the Core-Excited CS2 Molecule Revealed through Resonant Inelastic X-Ray Scattering Spectroscopy}, ISSN = {2160-3308}, Keywords = {raman-spectroscopy symmetry-breaking charge-transfer k edge photoelectron-spectrum hole localization emission absorption cl-2 interference}, Abstract = {We present an experimental and theoretical study of resonant inelastic x-ray scattering (RIXS) in the carbon disulphide CS 2 molecule near the sulfur K-absorption edge. We observe a strong evolution of the RIXS spectral profile with the excitation energy tuned below the lowest unoccupied molecular orbital (LUMO) absorption resonance. The reason for this is twofold. Reducing the photon energy in the vicinity of the LUMO absorption resonance leads to a relative suppression of the LUMO contribution with respect to the emission signal from the higher unoccupied molecular orbitals, which results in the modulation of the total RIXS profile. At even larger negative photon-energy detuning from the resonance, the excitation-energy dependence of the RIXS profile is dominated by the onset of electron dynamics triggered by a coherent excitation of multiple electronic states. Furthermore, our study demonstrates that in the hard x-ray regime, localization of the S 1s core hole occurs in CS2 during the RIXS process because of the orientational dephasing of interference between the waves scattering on the two sulfur atoms. Core-hole localization leads to violation of the symmetry selection rules for the electron transitions observed in the spectra.}, Note = {ISI Document Delivery No.: CP4RM Times Cited: 0 Cited Reference Count: 52 Marchenko, T. Carniato, S. Journel, L. Guillemin, R. Kawerk, E. Zitnik, M. Kavcic, M. Bucar, K. Bohinc, R. Petric, M. da Cruz, V. Vaz Gel'mukhanov, F. Simon, M. Slovenian Research Agency; Marie Curie ITN project SPRITE (EC) [317169]; Swedish Research Council (VR); Laboratoire d'Excellence Physics Atoms Light Matter (LabEx PALM); French National Research Agency (ANR) as part of the Investissements d'Avenir program [ANR-10-LABX-0039] We acknowledge the ID26 beam-line staff for excellent assistance. The research leading to our results has received support from the P1-0112 Programme of Slovenian Research Agency. M. P. acknowledges support from the Marie Curie ITN project SPRITE (EC Contract No. 317169). F. G. acknowledges the Swedish Research Council (VR) and funding by a public grant from the Laboratoire d'Excellence Physics Atoms Light Matter (LabEx PALM) overseen by the French National Research Agency (ANR) as part of the Investissements d'Avenir program (Reference No. ANR-10-LABX-0039). Amer physical soc College pk}, URL = {://WOS:000359870200001}, DOI = {10.1103/PhysRevX.5.031021}, EndNoteRefType = {Journal Article}, Year = {2015} } - R. Monni, A. Al Haddad, F. Van Mourik, G. Aubock, and M. Chergui, “Tryptophan-to-heme electron transfer in ferrous myoglobins,” Proceedings of the National Academy of Sciences of the United States of America, vol. 112, iss. 18, pp. 5602-5606, 2015.
[Bibtex]@article{9.7, Author = {Monni, R. and Al Haddad, A. and Van Mourik, F. and Aubock, G. and Chergui, M.}, Title = {Tryptophan-to-heme electron transfer in ferrous myoglobins}, Journal = {Proceedings of the National Academy of Sciences of the United States of America}, Volume = {112}, Number = {18}, Pages = {5602-5606}, Month = {May}, Shorttitle = {Tryptophan-to-heme electron transfer in ferrous myoglobins}, ISSN = {0027-8424}, Keywords = {electron transfer heme proteins tryptophan picosecond low valence heme fluorescence decay kinetics valent iron porphyrins intraprotein electron dna photolyase relaxation processes human-hemoglobin carbon-monoxide energy-transfer cytochrome-c proteins}, Abstract = {It was recently demonstrated that in ferric myoglobins (Mb) the fluorescence quenching of the photoexcited tryptophan 14 (*Trp(14)) residue is in part due to an electron transfer to the heme porphyrin (porph), turning it to the ferrous state. However, the invariance of *Trp decay times in ferric and ferrous Mbs raises the question as to whether electron transfer may also be operative in the latter. Using UV pump/visible probe transient absorption, we show that this is indeed the case for deoxy-Mb. We observe that the reduction generates (with a yield of about 30%) a low-valence Fe-porphyrin pi [Fe-II(porph(.-))] -anion radical, which we observe for the first time to our knowledge under physiological conditions. We suggest that the pathway for the electron transfer proceeds via the leucine 69 (Leu(69)) and valine 68 (Val(68)) residues. The results on ferric Mbs and the present ones highlight the generality of Trp-porphyrin electron transfer in heme proteins.}, Note = {ISI Document Delivery No.: CH3TS Times Cited: 0 Cited Reference Count: 69 Monni, Roberto Al Haddad, Andre Van Mourik, Frank Auboeck, Gerald Chergui, Majed Swiss National Science Foundation via National Centre for Competence in Research: Molecular Ultrafast Science and Technology We thank Dr. Cristina Consani for useful discussions. This work was supported by the Swiss National Science Foundation via the National Centre for Competence in Research: Molecular Ultrafast Science and Technology. Natl acad sciences Washington}, URL = {://WOS:000353953800037}, DOI = {10.1073/pnas.1423186112}, EndNoteRefType = {Journal Article}, Year = {2015} }
OTHER RELEVANT PUBLICATIONS FROM PARTICIPANTS IN THE COST XLIC ACTION PUBLISHED IN 2014
- M. Daxner, S. Denifl, P. Scheier, and A. M. Ellis, “Electron-Driven Self-Assembly of Salt Nanocrystals in Liquid Helium,” Angewandte Chemie-International Edition, vol. 53, iss. 49, pp. 13528-13531, 2014.
[Bibtex]@article{11.2, Author = {Daxner, M. and Denifl, S. and Scheier, P. and Ellis, A. M.}, Title = {Electron-Driven Self-Assembly of Salt Nanocrystals in Liquid Helium}, Journal = {Angewandte Chemie-International Edition}, Volume = {53}, Number = {49}, Pages = {13528-13531}, Month = {Dec}, Shorttitle = {Electron-Driven Self-Assembly of Salt Nanocrystals in Liquid Helium}, ISSN = {1433-7851}, Keywords = {electron transfer helium nanodroplets mass spectrometry salt nanocrystals sodium alkali-halide clusters mass-spectrometry ion sf6 droplets energy distributions spectroscopy ionization attachment}, Abstract = {The self-assembly of salt nanocrystals from chemical reactions inside liquid helium is reported for the first time. Reaction is initiated by an electron impacting a helium nano-droplet containing sodium atoms and SF6 molecules, leading to preferential production of energetically favorable structures based on the unit cell of crystalline NaF. These favorable structures are observed as magic number ions (anomalously intense peaks) in mass spectra and are seen in both cationic and anionic channels in mass spectra, for example, (NaF)(n)Na+ and (NaF)(n)F-. In the case of anions the self-assembly is not directly initiated by electrons: the dominant process involves resonant electron-induced production of metastable electronically excited He- anions, which then initiate anionic chemistry by electron transfer.}, Note = {ISI Document Delivery No.: AU4OG Times Cited: 2 Cited Reference Count: 28 Daxner, Matthias Denifl, Stephan Scheier, Paul Ellis, Andrew M. Austrian Science Fund (FWF), Wien [P23657, P24443, P26635, I978] This work was given financial support by the Austrian Science Fund (FWF), Wien (P23657, P24443, P26635, and I978). Wiley-v c h verlag gmbh Weinheim}, URL = {://WOS:000345590300039}, DOI = {10.1002/anie.201409465}, EndNoteRefType = {Journal Article}, Year = {2014} } - A. S. Alnaser, M. Kubel, R. Siemering, B. Bergues, N. G. Kling, K. J. Betsch, Y. Deng, J. Schmidt, Z. A. Alahmed, A. M. Azzeer, J. Ullrich, I. Ben-Itzhak, R. Moshammer, U. Kleineberg, F. Krausz, R. de Vivie-Riedle, and M. F. Kling, “Subfemtosecond steering of hydrocarbon deprotonation through superposition of vibrational modes,” Nature Communications, vol. 5, 2014.
[Bibtex]@article{11.5, Author = {Alnaser, A. S. and Kubel, M. and Siemering, R. and Bergues, B. and Kling, N. G. and Betsch, K. J. and Deng, Y. and Schmidt, J. and Alahmed, Z. A. and Azzeer, A. M. and Ullrich, J. and Ben-Itzhak, I. and Moshammer, R. and Kleineberg, U. and Krausz, F. and de Vivie-Riedle, R. and Kling, M. F.}, Title = {Subfemtosecond steering of hydrocarbon deprotonation through superposition of vibrational modes}, Journal = {Nature Communications}, Volume = {5}, Month = {May}, Shorttitle = {Subfemtosecond steering of hydrocarbon deprotonation through superposition of vibrational modes}, ISSN = {2041-1723}, Keywords = {intense laser fields pulses phase femtochemistry molecules light}, Abstract = {Subfemtosecond control of the breaking and making of chemical bonds in polyatomic molecules is poised to open new pathways for the laser-driven synthesis of chemical products. The break-up of the C-H bond in hydrocarbons is an ubiquitous process during laser-induced dissociation. While the yield of the deprotonation of hydrocarbons has been successfully manipulated in recent studies, full control of the reaction would also require a directional control (that is, which C-H bond is broken). Here, we demonstrate steering of deprotonation from symmetric acetylene molecules on subfemtosecond timescales before the break-up of the molecular dication. On the basis of quantum mechanical calculations, the experimental results are interpreted in terms of a novel subfemtosecond control mechanism involving non-resonant excitation and superposition of vibrational degrees of freedom. This mechanism permits control over the directionality of chemical reactions via vibrational excitation on timescales defined by the subcycle evolution of the laser waveform.}, Note = {ISI Document Delivery No.: AJ0US Times Cited: 6 Cited Reference Count: 35 Alnaser, A. S. Kuebel, M. Siemering, R. Bergues, B. Kling, Nora G. Betsch, K. J. Deng, Y. Schmidt, J. Alahmed, Z. A. Azzeer, A. M. Ullrich, J. Ben-Itzhak, I. Moshammer, R. Kleineberg, U. Krausz, F. de Vivie-Riedle, R. Kling, M. F. DFG [Kl-1439/3]; Cluster of Excellence: Munich Center for Advanced Photonics (MAP); American University of Sharjah; Chemical Sciences, Geosciences, and Biosciences Division, Office of Basic Energy Sciences, Office of Science, U.S. Department of Energy [DE-FG02-86ER13491]; NSF [CHE-0822646]; King-Saud University in the framework of the MPQ-KSU-LMU collaboration; visiting professorship program We are grateful for support by the DFG via the grant Kl-1439/3 and the Cluster of Excellence: Munich Center for Advanced Photonics (MAP). A. S. A. acknowledges support from the American University of Sharjah. N.G.K., I. B. and M. F. K. were partially supported by the Chemical Sciences, Geosciences, and Biosciences Division, Office of Basic Energy Sciences, Office of Science, U.S. Department of Energy under DE-FG02-86ER13491 and the NSF under CHE-0822646. We are also grateful for support from the King-Saud University in the framework of the MPQ-KSU-LMU collaboration and the visiting professorship program. Nature publishing group London}, URL = {://WOS:000337372200011}, DOI = {10.1038/ncomms4800}, EndNoteRefType = {Journal Article}, Year = {2014} } - M. Barbatti, “Photorelaxation Induced by Water-Chromophore Electron Transfer,” Journal of the American Chemical Society, vol. 136, iss. 29, pp. 10246-10249, 2014.
[Bibtex]@article{12.1, Author = {Barbatti, M.}, Title = {Photorelaxation Induced by Water-Chromophore Electron Transfer}, Journal = {Journal of the American Chemical Society}, Volume = {136}, Number = {29}, Pages = {10246-10249}, Month = {Jul}, Shorttitle = {Photorelaxation Induced by Water-Chromophore Electron Transfer}, ISSN = {0002-7863}, Keywords = {excited-state dynamics up-conversion spectroscopy aqueous-solution molecular-dynamics adenine dna photophysics bases deoxyadenosine deactivation}, Abstract = {Relaxation of photoexcited chromophores is a key factor determining diverse molecular properties, from luminescence to photostability. Radiationless relaxation usually occurs through state intersections caused by distortions in the nuclear geometry of the chromophore. Using excited-state nonadiabatic dynamics simulations based on algebraic diagrammatic construction, it is shown that this is the case of 9H-adenine in water cluster, but not of 7H-adenine in water cluster. 7H-adenine in water cluster relaxes via a state intersection induced by electron transfer from water to the chromophore. This result reveals an unknown reaction pathway, with implications for the assignment of relaxation mechanisms of exciton relaxation in organic electronics. The observation of photorelaxation of 7H-adenine induced by water-chromophore electron transfer is a proof of principle calling for further computational and experimental investigations to determine how common this effect is.}, Note = {ISI Document Delivery No.: AL9OZ Times Cited: 8 Cited Reference Count: 44 Barbatti, Mario Amer chemical soc Washington}, URL = {://WOS:000339471900017}, DOI = {10.1021/ja505387c}, EndNoteRefType = {Journal Article}, Year = {2014} } - G. Ruiz-Soria, A. P. Paz, M. Sauer, D. J. Mowbray, P. Lacovig, M. Dalmiglio, S. Lizzit, K. Yanagi, A. Rubio, A. Goldoni, P. Ayala, and T. Pichler, “Revealing the Adsorption Mechanisms of Nitroxides on Ultrapure, Metallicity-Sorted Carbon Nanotubes,” Acs Nano, vol. 8, iss. 2, pp. 1375-1383, 2014.
[Bibtex]@article{12.8, Author = {Ruiz-Soria, G. and Paz, A. P. and Sauer, M. and Mowbray, D. J. and Lacovig, P. and Dalmiglio, M. and Lizzit, S. and Yanagi, K. and Rubio, A. and Goldoni, A. and Ayala, P. and Pichler, T.}, Title = {Revealing the Adsorption Mechanisms of Nitroxides on Ultrapure, Metallicity-Sorted Carbon Nanotubes}, Journal = {Acs Nano}, Volume = {8}, Number = {2}, Pages = {1375-1383}, Month = {Feb}, Shorttitle = {Revealing the Adsorption Mechanisms of Nitroxides on Ultrapure, Metallicity-Sorted Carbon Nanotubes}, ISSN = {1936-0851}, Keywords = {carbon nanotube sensors X-ray absorption physisorption chemisorption photoemission electronic-properties graphene oxide gas-adsorption nitric-oxide no2 sensors sensitivity molecules films chemisorption}, Abstract = {Carbon nanotubes are a natural choice as gas sensor components given their high surface to volume ratio, electronic properties, and capability to mediate chemical reactions. However, a realistic assessment of the interaction of the tube wall and the adsorption processes during gas phase reactions has always been elusive. Making use of ultraclean single-walled carbon nanotubes, we have followed the adsorption kinetics of NO2 and found a physisorption mechanism. Additionally, the adsorption reaction directly depends on the metallic character of the samples. Franck-Condon satellites, hitherto undetected in nanotube-NOx systems, were resolved in the N 1s X-ray absorption signal, revealing a weak chemisorption, which is intrinsically related to NO dimer molecules. This has allowed us to identify that an additional signal observed in the higher binding energy region of the core level C is photoemission signal is due to the C=O species of ketene groups formed as reaction byproducts. This has been supported by density functional theory calculations. These results pave the way toward the optimization of nanotube-based sensors with tailored sensitivity and selectivity to different species at room temperature.}, Note = {ISI Document Delivery No.: AB8SB Times Cited: 6 Cited Reference Count: 68 Ruiz-Soria, Georgina Perez Paz, Alejandro Sauer, Markus John Mowbray, Duncan Lacovig, Paolo Dalmiglio, Matteo Lizzit, Silvan Yanagi, Kazuhiro Rubio, Angel Goldoni, Andrea Ayala, Paola Pichler, Thomas Austrian Science Fund through Project FWF [P21333-N20]; EU [20105285]; Marie Curie Intra European Fellowship within the Seventh European Community Framework Programme; Spanish "Juan de la Cierva" program [JCI-2010-08156]; European Research Council Advanced Grant DYNamo (ERC-AdG) [267374]; Spanish Grants [FIS2010-21282-C02-01, PIB2010US-00652]; Grupos Consolidados UPV/EHU del Gobierno Vasco [IT-319-07, IT-578-13]; European Commission project CRONOS [280879-2 CRONOS CP-FP7]; POCAONTAS [FP7-PEOPLE-2012-ITN] This work was supported by the Austrian Science Fund through Project FWF P21333-N20 and by the EU Proposal No. 20105285 for ELETTRA. P.A. was supported by a Marie Curie Intra European Fellowship within the Seventh European Community Framework Programme. D.J.M. acknowledges funding through the Spanish "Juan de la Cierva" program (JCI-2010-08156). We acknowledge funding by the European Research Council Advanced Grant DYNamo (ERC-2010-AdG - Proposal No. 267374), Spanish Grants (FIS2010-21282-C02-01 and PIB2010US-00652), "Grupos Consolidados UPV/EHU del Gobierno Vasco" (IT-319-07 and IT-578-13), and the European Commission project CRONOS (280879-2 CRONOS CP-FP7) and POCAONTAS (FP7-PEOPLE-2012-ITN). A.G. thanks the COST ACTION EuNetAir (No. TD1105). Amer chemical soc Washington}, URL = {://WOS:000332059200031}, DOI = {10.1021/nn405114z}, EndNoteRefType = {Journal Article}, Year = {2014} } - M. M. Furchi, A. Pospischil, F. Libisch, J. Burgdorfer, and T. Mueller, “Photovoltaic Effect in an Electrically Tunable van der Waals Heterojunction,” Nano Letters, vol. 14, iss. 8, pp. 4785-4791, 2014.
[Bibtex]@article{13.6, Author = {Furchi, M. M. and Pospischil, A. and Libisch, F. and Burgdorfer, J. and Mueller, T.}, Title = {Photovoltaic Effect in an Electrically Tunable van der Waals Heterojunction}, Journal = {Nano Letters}, Volume = {14}, Number = {8}, Pages = {4785-4791}, Month = {Aug}, Shorttitle = {Photovoltaic Effect in an Electrically Tunable van der Waals Heterojunction}, ISSN = {1530-6984}, Keywords = {2D materials transition-metal dichalcogenides van der Waals heterostructures photovoltaics field-effect transistors transition-metal dichalcogenides p-n diode monolayer mos2 heterostructures graphene wse2 photoluminescence electronics junctions}, Abstract = {Semiconductor heterostructures form the cornerstone of many electronic and optoelectronic devices and are traditionally fabricated using epitaxial growth techniques. More recently, heterostructures have also been obtained by vertical stacking of two-dimensional crystals, such as graphene and related two-dimensional materials. These layered designer materials are held together by van der Waals forces and contain atomically sharp interfaces. Here, we report on a typeII van der Waals heterojunction made of molybdenum disulfide and tungsten diselenide monolayers. The junction is electrically tunable, and under appropriate gate bias an atomically thin diode is realized. Upon optical illumination, charge transfer occurs across the planar interface and the device exhibits a photovoltaic effect. Advances in large-scale production of two-dimensional crystals could thus lead to a new photovoltaic solar technology.}, Note = {ISI Document Delivery No.: AN2WH Times Cited: 48 Cited Reference Count: 53 Furchi, Marco M. Pospischil, Andreas Libisch, Florian Burgdoerfer, Joachim Mueller, Thomas Austrian Science Fund FWF [START Y-539]; European Union [604391] We would like to thank G. Kresse, K. Hummer, and K. Unterrainer for valuable discussions, M. Schinnerl, G. D. Cole, and M. Glaser for technical assistance, and E. Bertagnolli and A. Lugstein for providing access to a Raman spectrometer. The research leading to these results has received funding from the Austrian Science Fund FWF (START Y-539) and the European Union Seventh Framework Programme (Grant 604391 Graphene Flagship). Amer chemical soc Washington}, URL = {://WOS:000340446200091}, DOI = {10.1021/nl501962c}, EndNoteRefType = {Journal Article}, Year = {2014} } - E. P. Mansson, D. Guenot, C. L. Arnold, D. Kroon, S. Kasper, J. M. Dahlstrom, E. Lindroth, A. S. Kheifets, A. L’Huillier, S. L. Sorensen, and M. Gisselbrecht, “Double ionization probed on the attosecond timescale,” Nature Physics, vol. 10, iss. 3, pp. 207-211, 2014.
[Bibtex]@article{20.1, Author = {Mansson, E. P. and Guenot, D. and Arnold, C. L. and Kroon, D. and Kasper, S. and Dahlstrom, J. M. and Lindroth, E. and Kheifets, A. S. and L'Huillier, A. and Sorensen, S. L. and Gisselbrecht, M.}, Title = {Double ionization probed on the attosecond timescale}, Journal = {Nature Physics}, Volume = {10}, Number = {3}, Pages = {207-211}, Month = {Mar}, Shorttitle = {Double ionization probed on the attosecond timescale}, ISSN = {1745-2473}, Keywords = {electron spectra}, Abstract = {Double ionization following the absorption of a single photon is one of the most fundamental processes requiring interaction between electrons(1-3). Information about this interaction is usually obtained by detecting emitted particles without access to real-time dynamics. Here, attosecond light pulses(4,5), electron wave packet interferometry(6) and coincidence techniques(7) are combined to measure electron emission times in double ionization of xenon using single ionization as a clock, providing unique insight into the two-electron ejection mechanism. Access to many-particle dynamics in real time is of fundamental importance for understanding processes induced by electron correlation in atomic, molecular and more complex systems.}, Note = {ISI Document Delivery No.: AC0LK Times Cited: 9 Cited Reference Count: 30 Mansson, Erik P. Guenot, Diego Arnold, Cord L. Kroon, David Kasper, Susan Dahlstrom, J. Marcus Lindroth, Eva Kheifets, Anatoli S. L'Huillier, Anne Sorensen, Stacey L. Gisselbrecht, Mathieu Marie Curie program ATTOFEL (ITN); European Research Council (ALMA); Swedish Research Council; Knut and Alice Wallenberg Foundation We thank A. Maquet and R. Taieb for fruitful theoretical discussions. This research was supported by the Marie Curie program ATTOFEL (ITN), the European Research Council (ALMA), the Swedish Research Council and the Knut and Alice Wallenberg Foundation. Nature publishing group London}, URL = {://WOS:000332185900017}, DOI = {10.1038/nphys2880}, EndNoteRefType = {Journal Article}, Year = {2014} } - S. B. Nielsen, M. B. Nielsen, and A. Rubio, “Spectroscopy of Nitrophenolates in Vacuo: Effect of Spacer, Configuration, and Microsolvation on the Charge-Transfer Excitation Energy,” Accounts of Chemical Research, vol. 47, iss. 4, pp. 1417-1425, 2014.
[Bibtex]@article{24.3, Author = {Nielsen, S. B. and Nielsen, M. B. and Rubio, A.}, Title = {Spectroscopy of Nitrophenolates in Vacuo: Effect of Spacer, Configuration, and Microsolvation on the Charge-Transfer Excitation Energy}, Journal = {Accounts of Chemical Research}, Volume = {47}, Number = {4}, Pages = {1417-1425}, Month = {Apr}, Shorttitle = {Spectroscopy of Nitrophenolates in Vacuo: Effect of Spacer, Configuration, and Microsolvation on the Charge-Transfer Excitation Energy}, ISSN = {0001-4842}, Keywords = {solvatochromic comparison method yellow protein chromophore electronic-structure absorption-spectra solvent polarity bond scale color bioluminescence conductance}, Abstract = {In a charge-transfer (CT) transition, electron density moves from one end of the molecule (donor) to the other end (acceptor). This type of transition is of paramount importance in nature, for example, in photosynthesis, and it governs the excitation of several protein biochromophores and luminophores such as the oxyluciferin anion that accounts for light emission from fireflies. Both transition energy and oscillator strength are linked to the coupling between the donor and acceptor groups: The weaker the coupling, the smaller the excitation energy. But a weak coupling necessarily also causes a low oscillator strength possibly preventing direct excitation (basically zero probability in the noncoupling case). The coupling is determined by the actual spacer between the two groups, and whether the spacer acts as an insulator or a conductor. However, it can be difficult or even impossible to distinguish the effect of the spacer from that of local solvent molecules that often cause large solvent shifts due to different ground-state and excited-state stabilization. This calls for gas-phase spectroscopy experiments where absorption by the isolated molecule is identified to unequivocally establish the intrinsic molecular properties with no perturbations from a microenvironment. From such insight, the effect of a protein microenvironment on the CT excited state can be deduced. In this Account, we review our results over the last 5 years from mass spectroscopy experiments using specially designed apparatus on several charged donor-acceptor ions that are based on the nitrophenolate moiety and pi-extended derivatives, which are textbook examples of donor-acceptor chromophores. The phenolate oxygen is the donor, and the nitro group is the acceptor. The choice of this system is also based on the fact that phenolate is a common structural motif of biochromophores and luminophores, for example; it is a constituent of the oxyluciferin anion. A presentation of the setups used for gas-phase ion spectroscopy in Aarhus is given, and we address issues of whether double bonds or triple bonds best convey electronic coupling between the phenolate oxygen and the nitro group, the significance of separating the donor and acceptor spatially, the influence of cross-conjugation versus linear conjugation, and along this line ortho versus meta versus para configuration, and not least the effect of a single solvent molecule (water, methanol, or acetonitrile). From systematic studies, a clear picture has emerged that has been supported by high-level calculations of electronically excited states. Our work shows that CC2 coupled-cluster calculations of vertical excitation energies are within 0.2 eV of experimental band maxima, and importantly, that the theoretical method is excellent in predicting the relative order of excitation energies of a series of nitrophenolates. Finally, we discuss future challenges such as following the change in absorption as a function of the number of solvent molecules and when gradually approaching the bulk limit.}, Note = {ISI Document Delivery No.: AF4CE Times Cited: 4 Cited Reference Count: 51 Nielsen, Steen Brondsted Nielsen, Mogens Brondsted Rubio, Angel Danish Council for Independent Research \ Natural Sciences [10-082088]; Lundbeck Foundation; University of Copenhagen The Danish Council for Independent Research vertical bar Natural Sciences (#10-082088), the Lundbeck Foundation, and University of Copenhagen. Amer chemical soc Washington}, URL = {://WOS:000334658200044}, DOI = {10.1021/ar500025h}, EndNoteRefType = {Journal Article}, Year = {2014} } - M. E. Corrales, J. Gonzalez-Vazquez, G. Balerdi, I. R. Sola, R. de Nalda, and L. Banares, “Control of ultrafast molecular photodissociation by laser-field-induced potentials,” Nature Chemistry, vol. 6, iss. 9, pp. 785-790, 2014.
[Bibtex]@article{25.3, Author = {Corrales, M. E. and Gonzalez-Vazquez, J. and Balerdi, G. and Sola, I. R. and de Nalda, R. and Banares, L.}, Title = {Control of ultrafast molecular photodissociation by laser-field-induced potentials}, Journal = {Nature Chemistry}, Volume = {6}, Number = {9}, Pages = {785-790}, Month = {Sep}, Shorttitle = {Control of ultrafast molecular photodissociation by laser-field-induced potentials}, ISSN = {1755-4330}, Keywords = {wave-packet dynamics methyl-iodide multiphoton ionization schrodinger-equation spectral method dissociation band inversion}, Abstract = {Experiments aimed at understanding ultrafast molecular processes are now routine, and the notion that external laser fields can constitute an additional reagent is also well established. The possibility of externally controlling a reaction with radiation increases immensely when its intensity is sufficiently high to distort the potential energy surfaces at which chemists conceptualize reactions take place. Here we explore the transition from the weak- to the strong-field regimes of laser control for the dissociation of a polyatomic molecule, methyl iodide. The control over the yield of the photodissociation reaction proceeds through the creation of a light-induced conical intersection. The control of the velocity of the product fragments requires external fields with both high intensities and short durations. This is because the mechanism by which control is exerted involves modulating the potentials around the light-induced conical intersection, that is, creating light-induced potentials.}, Note = {ISI Document Delivery No.: AO5HA Times Cited: 10 Cited Reference Count: 44 Corrales, M. E. Gonzalez-Vazquez, J. Balerdi, G. Sola, I. R. de Nalda, R. Banares, L. Spanish Ministry of Economy and Competitiveness (MINECO) [CTQ2008-02578, CTQ2012-37404-C02-01, CTQ2012-36184]; Consolider program SAUUL [CSD2007-00013]; European Union Initial Training Networks (FASTQUAST) [PITN-GA-2008-214962]; Spanish MINECO [PIM2010ECC-00751] This work was financed by the Spanish Ministry of Economy and Competitiveness (MINECO) through grants CTQ2008-02578, CTQ2012-37404-C02-01 and CTQ2012-36184, Consolider program SAUUL CSD2007-00013 and the European Union Initial Training Networks 'Ultrafast control of quantum systems by strong laser fields' (FASTQUAST, PITN-GA-2008-214962). This research was performed within the Unidad Asociada 'Quimica Fisica Molecular' between the Departamento de Quimica Fisica of Universidad Complutense de Madrid (UCM) and Consejo Superior de Investigaciones Cientificas (CSIC). J.G-V. thanks the Spanish MINECO for a Juan de la Cierva grant and the PIM2010ECC-00751 project for financial support. The facilities provided by the Centro de Asistencia a la Investigacion de Laseres Ultrarrapidos at UCM and the computational resources of the 'Trueno' cluster at CSIC are acknowledged. Nature publishing group London}, URL = {://WOS:000341373500012}, DOI = {10.1038/nchem.2006}, EndNoteRefType = {Journal Article}, Year = {2014} } - M. F. Hantke, D. Hasse, F. Maia, T. Ekeberg, K. John, M. Svenda, N. D. Loh, A. V. Martin, N. Timneanu, D. S. D. Larsson, G. van der Schot, G. H. Carlsson, M. Ingelman, J. Andreasson, D. Westphal, M. N. Liang, F. Stellato, D. P. DePonte, R. Hartmann, N. Kimmel, R. A. Kirian, M. M. Seibert, K. Muhlig, S. Schorb, K. Ferguson, C. Bostedt, S. Carron, J. D. Bozek, D. Rolles, A. Rudenko, S. Epp, H. N. Chapman, A. Barty, J. Hajdu, and I. Andersson, “High-throughput imaging of heterogeneous cell organelles with an X-ray laser,” Nature Photonics, vol. 8, iss. 12, pp. 943-949, 2014.
[Bibtex]@article{32.4, Author = {Hantke, M. F. and Hasse, D. and Maia, Frnc and Ekeberg, T. and John, K. and Svenda, M. and Loh, N. D. and Martin, A. V. and Timneanu, N. and Larsson, D. S. D. and van der Schot, G. and Carlsson, G. H. and Ingelman, M. and Andreasson, J. and Westphal, D. and Liang, M. N. and Stellato, F. and DePonte, D. P. and Hartmann, R. and Kimmel, N. and Kirian, R. A. and Seibert, M. M. and Muhlig, K. and Schorb, S. and Ferguson, K. and Bostedt, C. and Carron, S. and Bozek, J. D. and Rolles, D. and Rudenko, A. and Epp, S. and Chapman, H. N. and Barty, A. and Hajdu, J. and Andersson, I.}, Title = {High-throughput imaging of heterogeneous cell organelles with an X-ray laser}, Journal = {Nature Photonics}, Volume = {8}, Number = {12}, Pages = {943-949}, Month = {Dec}, Shorttitle = {High-throughput imaging of heterogeneous cell organelles with an X-ray laser}, ISSN = {1749-4885}, Keywords = {free-electron laser diffraction data single-particles carboxysomes reconstruction phase cryomicroscopy algorithm software proteins}, Abstract = {We overcome two of the most daunting challenges in single-particle diffractive imaging: collecting many high-quality diffraction patterns on a small amount of sample and separating components from mixed samples. We demonstrate this on carboxysomes, which are polyhedral cell organelles that vary in size and facilitate up to 40% of Earth's carbon fixation. A new aerosol sample-injector allowed us to record 70,000 low-noise diffraction patterns in 12 min with the Linac Coherent Light Source running at 120 Hz. We separate different structures directly from the diffraction data and show that the size distribution is preserved during sample delivery. We automate phase retrieval and avoid reconstruction artefacts caused by missing modes. We attain the highest-resolution reconstructions on the smallest single biological objects imaged with an X-ray laser to date. These advances lay the foundations for accurate, high-throughput structure determination by flash-diffractive imaging and offer a means to study structure and structural heterogeneity in biology and elsewhere.}, Note = {ISI Document Delivery No.: AU8AG Times Cited: 8 Cited Reference Count: 46 Hantke, Max F. Hasse, Dirk Maia, Filipe R. N. C. Ekeberg, Tomas John, Katja Svenda, Martin Loh, N. Duane Martin, Andrew V. Timneanu, Nicusor Larsson, Daniel S. D. van der Schot, Gijs Carlsson, Gunilla H. Ingelman, Margareta Andreasson, Jakob Westphal, Daniel Liang, Mengning Stellato, Francesco DePonte, Daniel P. Hartmann, Robert Kimmel, Nils Kirian, Richard A. Seibert, M. Marvin Muhlig, Kerstin Schorb, Sebastian Ferguson, Ken Bostedt, Christoph Carron, Sebastian Bozek, John D. Rolles, Daniel Rudenko, Artem Epp, Sascha Chapman, Henry N. Barty, Anton Hajdu, Janos Andersson, Inger Swedish Research Council; Knut and Alice Wallenberg Foundation; European Research Council; Rontgen-Angstrom Cluster; Stiftelsen Olle Engkvist Byggmastare; Max Planck Society This work was supported by the Swedish Research Council, the Knut and Alice Wallenberg Foundation, the European Research Council, the Rontgen-Angstrom Cluster and Stiftelsen Olle Engkvist Byggmastare. Portions of this research were carried out at the Linac Coherent Light Source, a national user facility operated by Stanford University on behalf of the US Department of Energy, Office of Basic Energy Sciences. The authors thank the scientific and technical staff of the LCLS for support. The authors thank the CAMP collaboration for giving access to their experimental set-up and for supporting the experiment at the LCLS. The authors also acknowledge the Max Planck Society for funding the development and operation of the CAMP instrument. Nature publishing group London}, URL = {://WOS:000345818600014}, DOI = {10.1038/nphoton.2014.270}, EndNoteRefType = {Journal Article}, Year = {2014} } - B. Erk, R. Boll, S. Trippel, D. Anielski, L. Foucar, B. Rudek, S. W. Epp, R. Coffee, S. Carron, S. Schorb, K. R. Ferguson, M. Swiggers, J. D. Bozek, M. Simon, T. Marchenko, J. Kupper, I. Schlichting, J. Ullrich, C. Bostedt, D. Rolles, and A. Rudenko, “Imaging charge transfer in iodomethane upon x-ray photoabsorption,” Science, vol. 345, iss. 6194, pp. 288-291, 2014.
[Bibtex]@article{33.6, Author = {Erk, B. and Boll, R. and Trippel, S. and Anielski, D. and Foucar, L. and Rudek, B. and Epp, S. W. and Coffee, R. and Carron, S. and Schorb, S. and Ferguson, K. R. and Swiggers, M. and Bozek, J. D. and Simon, M. and Marchenko, T. and Kupper, J. and Schlichting, I. and Ullrich, J. and Bostedt, C. and Rolles, D. and Rudenko, A.}, Title = {Imaging charge transfer in iodomethane upon x-ray photoabsorption}, Journal = {Science}, Volume = {345}, Number = {6194}, Pages = {288-291}, Month = {Jul}, Shorttitle = {Imaging charge transfer in iodomethane upon x-ray photoabsorption}, ISSN = {0036-8075}, Keywords = {electron-transfer cross-sections spectroscopy collisions molecules dynamics rates ions}, Abstract = {Studies of charge transfer are often hampered by difficulties in determining the charge localization at a given time. Here, we used ultrashort x-ray free-electron laser pulses to image charge rearrangement dynamics within gas-phase iodomethane molecules during dissociation induced by a synchronized near-infrared (NIR) laser pulse. Inner-shell photoionization creates positive charge, which is initially localized on the iodine atom. We map the electron transfer between the methyl and iodine fragments as a function of their interatomic separation set by the NIR-x-ray delay. We observe signatures of electron transfer for distances up to 20 angstroms and show that a realistic estimate of its effective spatial range can be obtained from a classical over-the-barrier model. The presented technique is applicable for spatiotemporal imaging of charge transfer dynamics in a wide range of molecular systems.}, Note = {ISI Document Delivery No.: AL8PG Times Cited: 12 Cited Reference Count: 29 Erk, Benjamin Boll, Rebecca Trippel, Sebastian Anielski, Denis Foucar, Lutz Rudek, Benedikt Epp, Sascha W. Coffee, Ryan Carron, Sebastian Schorb, Sebastian Ferguson, Ken R. Swiggers, Michele Bozek, John D. Simon, Marc Marchenko, Tatiana Kuepper, Jochen Schlichting, Ilme Ullrich, Joachim Bostedt, Christoph Rolles, Daniel Rudenko, Artem Max Planck Society; Chemical Sciences, Geosciences, and Biosciences Division, Office of Basic Energy Sciences, Office of Science, U.S. Department of Energy; Kansas National Science Foundation Experimental Program to Stimulate Competitive Research (NSF EPSCoR) "First Award"; Helmholtz Gemeinschaft through the Young Investigator Program; excellence cluster "The Hamburg Centre for Ultrafast Imaging - Structure, Dynamics and Control of Matter at the Atomic Scale" of the Deutsche Forschungsgemeinschaft Parts of this research were carried out at the Linac Coherent Light Source (LCLS) at the SLAC National Accelerator Laboratory. LCLS is an Office of Science User Facility operated for the U.S. Department of Energy Office of Science by Stanford University. We acknowledge the Max Planck Society for funding the development and operation of the CFEL-ASG-Multi-Purpose (CAMP) instrument within the Advanced Study Group at CFEL. A. R. acknowledges the support from Chemical Sciences, Geosciences, and Biosciences Division, Office of Basic Energy Sciences, Office of Science, U.S. Department of Energy and from Kansas National Science Foundation Experimental Program to Stimulate Competitive Research (NSF EPSCoR) "First Award"; D. R. acknowledges support from the Helmholtz Gemeinschaft through the Young Investigator Program. J. K and S. T. acknowledge support from the excellence cluster "The Hamburg Centre for Ultrafast Imaging - Structure, Dynamics and Control of Matter at the Atomic Scale" of the Deutsche Forschungsgemeinschaft. We are grateful to C. Schmidt for technical support, to M. Cryle for help with sample selection, and to the SLAC staff for their support and hospitality during the beamtime. We thank R. Moshammer, K. Schnorr A. Senftleben, and T. Pfeifer for fruitful discussions and for the idea to adapt the classical over-the-barrier model for the interpretation of the data presented in this manuscript. Amer assoc advancement science Washington}, URL = {://WOS:000339400700041}, DOI = {10.1126/science.1253607}, EndNoteRefType = {Journal Article}, Year = {2014} } - F. Trinter, M. S. Schoffler, H. K. Kim, F. P. Sturm, K. Cole, N. Neumann, A. Vredenborg, J. Williams, I. Bocharova, R. Guillemin, M. Simon, A. Belkacem, A. L. Landers, T. Weber, H. Schmidt-Bocking, R. Dorner, and T. Jahnke, “Resonant Auger decay driving intermolecular Coulombic decay in molecular dimers,” Nature, vol. 505, iss. 7485, pp. 664-666, 2014.
[Bibtex]@article{41.5, Author = {Trinter, F. and Schoffler, M. S. and Kim, H. K. and Sturm, F. P. and Cole, K. and Neumann, N. and Vredenborg, A. and Williams, J. and Bocharova, I. and Guillemin, R. and Simon, M. and Belkacem, A. and Landers, A. L. and Weber, T. and Schmidt-Bocking, H. and Dorner, R. and Jahnke, T.}, Title = {Resonant Auger decay driving intermolecular Coulombic decay in molecular dimers}, Journal = {Nature}, Volume = {505}, Number = {7485}, Pages = {664-666}, Month = {Jan}, Shorttitle = {Resonant Auger decay driving intermolecular Coulombic decay in molecular dimers}, ISSN = {0028-0836}, Keywords = {potential-energy surface rare-gas dimers momentum spectroscopy recoil-ion ab-initio electrons excitation clusters water co}, Abstract = {In 1997, it was predicted(1) that an electronically excited atom or molecule placed in a loosely bound chemical system (such as a hydrogen-bonded or van-der-Waals- bonded cluster) could efficiently decay by transferring its excess energy to a neighbouring species that would then emit a low-energy electron. This intermolecular Coulombic decay (ICD) process has since been shown to be a common phenomenon(2-12), raising questions about its role in DNA damage induced by ionizing radiation, in which low-energy electrons are known to play an important part(13,14). It was recently suggested(15) that ICD can be triggered efficiently and site-selectively by resonantly core-exciting a target atom, which then transforms through Auger decay into an ionic species with sufficiently high excitation energy to permit ICD to occur. Here we show experimentally that resonant Auger decay can indeed trigger ICD in dimers of both molecular nitrogen and carbon monoxide. By using ion and electron momentum spectroscopy to measure simultaneously the charged species created in the resonant-Auger-driven ICD cascade, we find that ICD occurs in less time than the 20 femtoseconds it would take for individual molecules to undergo dissociation. Our experimental confirmation of this process and its efficiency may trigger renewed efforts to develop resonant X-ray excitation schemes(16,17) for more localized and targeted cancer radiation therapy.}, Note = {ISI Document Delivery No.: 298JV Times Cited: 20 Cited Reference Count: 29 Trinter, F. Schoeffler, M. S. Kim, H-K Sturm, F. P. Cole, K. Neumann, N. Vredenborg, A. Williams, J. Bocharova, I. Guillemin, R. Simon, M. Belkacem, A. Landers, A. L. Weber, Th. Schmidt-Boecking, H. Doerner, R. Jahnke, T. Deutsche Forschungsgemeinschaft; Deutscher Akademischer Austauschdienst; Division of Chemical Sciences, Geosciences, and Biosciences of the US Department of Energy at the Lawrence Berkeley National Laboratory [DE-AC02-05CH11231]; Office of Science, Office of Basic Energy Sciences, of the US Department of Energy [DE-AC02-05CH11231]; Alexander von Humboldt foundation This work was supported by the Deutsche Forschungsgemeinschaft and the Deutscher Akademischer Austauschdienst. We thank the staff of the Advanced Light Source for excellent support during the beam time. This work was supported by the Director, Office of Science, Office of Basic Energy Sciences, and by the Division of Chemical Sciences, Geosciences, and Biosciences of the US Department of Energy at the Lawrence Berkeley National Laboratory under contract number DE-AC02-05CH11231. The Advanced Light Source is supported by the Director, Office of Science, Office of Basic Energy Sciences, of the US Department of Energy under contract number DE-AC02-05CH11231. We thank K. Gokhberg and L. Cederbaum for suggesting this experiment and for many discussions. M.S.S. thanks the Alexander von Humboldt foundation for financial support. Nature publishing group London}, URL = {://WOS:000330321000037}, DOI = {10.1038/nature12927}, EndNoteRefType = {Journal Article}, Year = {2014} } - A. Adare, S. Afanasiev, C. Aidala, N. N. Ajitanand, Y. Akiba, H. Al-Bataineh, J. Alexander, K. Aoki, Y. Aramaki, E. T. Atomssa, R. Averbeck, T. C. Awes, B. Azmoun, V. Babintsev, M. Bai, G. Baksay, L. Baksay, K. N. Barish, B. Bassalleck, A. T. Basye, S. Bathe, V. Baublis, C. Baumann, A. Bazilevsky, S. Belikov, R. Belmont, R. Bennett, A. Berdnikov, Y. Berdnikov, A. A. Bickley, J. S. Bok, K. Boyle, M. L. Brooks, H. Buesching, V. Bumazhnov, G. Bunce, S. Butsyk, C. M. Camacho, S. Campbell, C. H. Chen, C. Y. Chi, M. Chiu, I. J. Choi, R. K. Choudhury, P. Christiansen, T. Chujo, P. Chung, O. Chvala, V. Cianciolo, Z. Citron, B. A. Cole, M. Connors, P. Constantin, M. Csanad, T. Csorgo, T. Dahms, S. Dairaku, I. Danchev, K. Das, A. Datta, G. David, A. Denisov, A. Deshpande, E. J. Desmond, O. Dietzsch, A. Dion, M. Donadelli, O. Drapier, A. Drees, K. A. Drees, J. M. Durham, A. Durum, D. Dutta, S. Edwards, Y. V. Efremenko, F. Ellinghaus, T. Engelmore, A. Enokizono, H. En’yo, S. Esumi, B. Fadem, D. E. Fields, M. Finger, M. F. Jr, F. Fleuret, S. L. Fokin, Z. Fraenkel, J. E. Frantz, A. Franz, A. D. Frawley, K. Fujiwara, Y. Fukao, T. Fusayasu, I. Garishvili, A. Glenn, H. Gong, M. Gonin, Y. Goto, R. G. De Cassagnac, N. Grau, and others, “Azimuthal-Angle Dependence of Charged-Pion-Interferometry Measurements with Respect to Second- and Third-Order Event Planes in Au plus Au Collisions at root S-NN=200 GeV,” Physical Review Letters, vol. 112, iss. 22, 2014.
[Bibtex]@article{7.5, Author = {Adare, A. and Afanasiev, S. and Aidala, C. and Ajitanand, N. N. and Akiba, Y. and Al-Bataineh, H. and Alexander, J. and Aoki, K. and Aramaki, Y. and Atomssa, E. T. and Averbeck, R. and Awes, T. C. and Azmoun, B. and Babintsev, V. and Bai, M. and Baksay, G. and Baksay, L. and Barish, K. N. and Bassalleck, B. and Basye, A. T. and Bathe, S. and Baublis, V. and Baumann, C. and Bazilevsky, A. and Belikov, S. and Belmont, R. and Bennett, R. and Berdnikov, A. and Berdnikov, Y. and Bickley, A. A. and Bok, J. S. and Boyle, K. and Brooks, M. L. and Buesching, H. and Bumazhnov, V. and Bunce, G. and Butsyk, S. and Camacho, C. M. and Campbell, S. and Chen, C. H. and Chi, C. Y. and Chiu, M. and Choi, I. J. and Choudhury, R. K. and Christiansen, P. and Chujo, T. and Chung, P. and Chvala, O. and Cianciolo, V. and Citron, Z. and Cole, B. A. and Connors, M. and Constantin, P. and Csanad, M. and Csorgo, T. and Dahms, T. and Dairaku, S. and Danchev, I. and Das, K. and Datta, A. and David, G. and Denisov, A. and Deshpande, A. and Desmond, E. J. and Dietzsch, O. and Dion, A. and Donadelli, M. and Drapier, O. and Drees, A. and Drees, K. A. and Durham, J. M. and Durum, A. and Dutta, D. and Edwards, S. and Efremenko, Y. V. and Ellinghaus, F. and Engelmore, T. and Enokizono, A. and En'yo, H. and Esumi, S. and Fadem, B. and Fields, D. E. and Finger, M. and Jr, M. F. and Fleuret, F. and Fokin, S. L. and Fraenkel, Z. and Frantz, J. E. and Franz, A. and Frawley, A. D. and Fujiwara, K. and Fukao, Y. and Fusayasu, T. and Garishvili, I. and Glenn, A. and Gong, H. and Gonin, M. and Goto, Y. and De Cassagnac, R. G. and Grau, N. and others }, Title = {Azimuthal-Angle Dependence of Charged-Pion-Interferometry Measurements with Respect to Second- and Third-Order Event Planes in Au plus Au Collisions at root S-NN=200 GeV}, Journal = {Physical Review Letters}, Volume = {112}, Number = {22}, Month = {Jun}, Shorttitle = {Azimuthal-Angle Dependence of Charged-Pion-Interferometry Measurements with Respect to Second- and Third-Order Event Planes in Au plus Au Collisions at root S-NN=200 GeV}, ISSN = {0031-9007}, Keywords = {heavy-ion collisions coulomb corrections nuclear collisions expanding sources collaboration flow}, Abstract = {Charged-pion-interferometry measurements were made with respect to the second-and third-order event plane for Au + Au collisions at root S-NN = 200 GeV. A strong azimuthal-angle dependence of the extracted Gaussian-source radii was observed with respect to both the second-and third-order event planes. The results for the second-order dependence indicate that the initial eccentricity is reduced during the medium evolution, which is consistent with previous results. In contrast, the results for the third-order dependence indicate that the initial triangular shape is significantly reduced and potentially reversed by the end of the medium evolution, and that the third-order oscillations are largely dominated by the dynamical effects from triangular flow.}, Note = {ISI Document Delivery No.: AI5LT Times Cited: 6 Cited Reference Count: 38 Adare, A. Afanasiev, S. Aidala, C. Ajitanand, N. N. Akiba, Y. Al-Bataineh, H. Alexander, J. Aoki, K. Aramaki, Y. Atomssa, E. T. Averbeck, R. Awes, T. C. Azmoun, B. Babintsev, V. Bai, M. Baksay, G. Baksay, L. Barish, K. N. Bassalleck, B. Basye, A. T. Bathe, S. Baublis, V. Baumann, C. Bazilevsky, A. Belikov, S. Belmont, R. Bennett, R. Berdnikov, A. Berdnikov, Y. Bickley, A. A. Bok, J. S. Boyle, K. Brooks, M. L. Buesching, H. Bumazhnov, V. Bunce, G. Butsyk, S. Camacho, C. M. Campbell, S. Chen, C. -H. Chi, C. Y. Chiu, M. Choi, I. J. Choudhury, R. K. Christiansen, P. Chujo, T. Chung, P. Chvala, O. Cianciolo, V. Citron, Z. Cole, B. A. Connors, M. Constantin, P. Csanad, M. Csorgo, T. Dahms, T. Dairaku, S. Danchev, I. Das, K. Datta, A. David, G. Denisov, A. Deshpande, A. Desmond, E. J. Dietzsch, O. Dion, A. Donadelli, M. Drapier, O. Drees, A. Drees, K. A. Durham, J. M. Durum, A. Dutta, D. Edwards, S. Efremenko, Y. V. Ellinghaus, F. Engelmore, T. Enokizono, A. En'yo, H. Esumi, S. Fadem, B. Fields, D. E. Finger, M. Jr, M. Finger Fleuret, F. Fokin, S. L. Fraenkel, Z. Frantz, J. E. Franz, A. Frawley, A. D. Fujiwara, K. Fukao, Y. Fusayasu, T. Garishvili, I. Glenn, A. Gong, H. Gonin, M. Goto, Y. De Cassagnac, R. Granier Grau, N. Greene, S. V. Perdekamp, M. Grosse Gunji, T. Gustafsson, H-A Haggerty, J. S. Hahn, K. I. Hamagaki, H. Hamblen, J. Han, R. Hanks, J. Hartouni, E. P. Haslum, E. Hayano, R. He, X. Heffner, M. Hemmick, T. K. Hester, T. Hill, J. C. Hohlmann, M. Holzmann, W. Homma, K. Hong, B. Horaguchi, T. Hornback, D. Huang, S. Ichihara, T. Ichimiya, R. Ide, J. Ikeda, Y. Imai, K. Inaba, M. Isenhower, D. Ishihara, M. Isobe, T. Issah, M. Isupov, A. Ivanischev, D. Jacak, B. V. Jia, J. Jin, J. Johnson, B. M. Joo, K. S. Jouan, D. Jumper, D. S. Kajihara, F. Kametani, S. Kamihara, N. Kamin, J. Kang, J. H. Kapustinsky, J. Karatsu, K. Kawall, D. Kawashima, M. Kazantsev, A. V. Kempel, T. Khanzadeev, A. Kijima, K. M. Kim, B. I. Kim, D. H. Kim, D. J. Kim, E. Kim, E. -J. Kim, S. H. Kim, Y. -J. Kinney, E. Kiriluk, K. Kiss, A. Kistenev, E. Kochenda, L. Komkov, B. Konno, M. Koster, J. Kotchetkov, D. Kozlov, A. Kral, A. Kravitz, A. Kunde, G. J. Kurita, K. Kurosawa, M. Kwon, Y. Kyle, G. S. Lacey, R. Lai, Y. S. Lajoie, J. G. Lebedev, A. Lee, D. M. Lee, J. Lee, K. Lee, K. B. Lee, K. S. Leitch, M. J. Leite, M. A. L. Leitner, E. Lenzi, B. Li, X. Liebing, P. Levy, L. A. Linden Liska, T. Litvinenko, A. Liu, H. Liu, M. X. Love, B. Luechtenborg, R. Lynch, D. Maguire, C. F. Makdisi, Y. I. Malakhov, A. Malik, M. D. Manko, V. I. Mannel, E. Mao, Y. Masui, H. Matathias, F. McCumber, M. McGaughey, P. L. Means, N. Meredith, B. Miake, Y. Mignerey, A. C. Mikes, P. Miki, K. Milov, A. Mishra, M. Mitchell, J. T. Mohanty, A. K. Morino, Y. Morreale, A. Morrison, D. P. Moukhanova, T. V. Murata, J. Nagamiya, S. Nagle, J. L. Naglis, M. Nagy, M. I. Nakagawa, I. Nakamiya, Y. Nakamura, T. Nakano, K. Newby, J. Nguyen, M. Niida, T. Nouicer, R. Nyanin, A. S. O'Brien, E. Oda, S. X. Ogilvie, C. A. Oka, M. Okada, K. Onuki, Y. Oskarsson, A. Ouchida, M. Ozawa, K. Pak, R. Pantuev, V. Papavassiliou, V. Park, I. H. Park, J. Park, S. K. Park, W. J. Pate, S. F. Pei, H. Peng, J. -C. Pereira, H. Peresedov, V. Peressounko, D. Yu. Pinkenburg, C. Pisani, R. P. Proissl, M. Purschke, M. L. Purwar, A. K. Qu, H. Rak, J. Rakotozafindrabe, A. Ravinovich, I. Read, K. F. Reygers, K. Riabov, V. Riabov, Y. Richardson, E. Roach, D. Roche, G. Rolnick, S. D. Rosati, M. Rosen, C. A. Rosendahl, S. S. E. Rosnet, P. Rukoyatkin, P. Ruzicka, P. Sahlmueller, B. Saito, N. Sakaguchi, T. Sakashita, K. Samsonov, V. Sano, S. Sato, T. Sawada, S. Sedgwick, K. Seele, J. Seidl, R. Semenov, A. Yu. Seto, R. Sharma, D. Shein, I. Shibata, T. -A. Shigaki, K. Shimomura, M. Shoji, K. Shukla, P. Sickles, A. Silva, C. L. Silvermyr, D. Silvestre, C. Sim, K. S. Singh, B. K. Singh, C. P. Singh, V. Slunecka, M. Soltz, R. A. Sondheim, W. E. Sorensen, S. P. Sourikova, I. V. Sparks, N. A. Stankus, P. W. Stenlund, E. Stoll, S. P. Sugitate, T. Sukhanov, A. Sziklai, J. Takagui, E. M. Taketani, A. Tanabe, R. Tanaka, Y. Tanida, K. Tannenbaum, M. J. Tarafdar, S. Taranenko, A. Tarjan, P. Themann, H. Thomas, T. L. Todoroki, T. Togawa, M. Toia, A. Tomasek, L. Torii, H. Towell, R. S. Tserruya, I. Tsuchimoto, Y. Vale, C. Valle, H. Van Hecke, H. W. Vazquez-Zambrano, E. Veicht, A. Velkovska, J. Vertesi, R. Vinogradov, A. A. Virius, M. Vrba, V. Vznuzdaev, E. Wang, X. R. Watanabe, D. Watanabe, K. Watanabe, Y. Wei, F. Wei, R. Wessels, J. White, S. N. Winter, D. Wood, J. P. Woody, C. L. Wright, R. M. Wysocki, M. Xie, W. Yamaguchi, Y. L. Yamaura, K. Yang, R. Yanovich, A. Ying, J. Yokkaichi, S. You, Z. Young, G. R. Younus, I. Yushmanov, I. E. Zajc, W. A. Zhang, C. Zhou, S. Zolin, L. Collaboration, Phenix Office of Nuclear Physics in the Office of Science of the Department of Energy (U.S.); National Science Foundation (U.S.); Abilene Christian University Research Council (U.S.); Research Foundation of SUNY (U.S.); Ministry of Education, Culture, Sports, Science, and Technology (Japan); Japan Society for the Promotion of Science (Japan); Conselho Nacional de Desenvolvimento Cientifico e Tecnologico (Brazil); Fundacao de Amparo a Pesquisa do Estado de Sao Paulo (Brazil); Natural Science Foundation of China (People's Republic of China); Ministry of Education, Youth and Sports (Czech Republic); Centre National de la Recherche Scientifique (France); Commissariat a l'Energie Atomique (France); Institut National de Physique Nucleaire et de Physique des Particules (France); Bundesministerium fur Bildung und Forschung (Germany); Deutscher Akademischer Austausch Dienst (Germany); Alexander von Humboldt Stiftung (Germany); Hungarian National Science Fund, OTKA (Hungary); Department of Atomic Energy (India); Department of Science and Technology (India); Israel Science Foundation (Israel); National Research Foundation (Korea); WCU program of the Ministry Education Science and Technology (Korea); Physics Department, Lahore University of Management Sciences (Pakistan); Ministry of Education and Science, Russian Academy of Sciences, Federal Agency of Atomic Energy (Russia); VR and Wallenberg Foundation (Sweden); U.S. Civilian Research and Development Foundation for the Independent States of the Former Soviet Union; U.S.-Hungarian Fulbright Foundation for Educational Exchange; U.S.-Israel Binational Science Foundation We thank the staff of the Collider-Accelerator and Physics Departments at Brookhaven National Laboratory and the staff of the other PHENIX participating institutions for their vital contributions. We acknowledge support from the Office of Nuclear Physics in the Office of Science of the Department of Energy, the National Science Foundation, Abilene Christian University Research Council, Research Foundation of SUNY, and Dean of the College of Arts and Sciences, Vanderbilt University (U.S.); Ministry of Education, Culture, Sports, Science, and Technology and the Japan Society for the Promotion of Science (Japan); Conselho Nacional de Desenvolvimento Cientifico e Tecnologico and Fundacao de Amparo a Pesquisa do Estado de Sao Paulo (Brazil); Natural Science Foundation of China (People's Republic of China); Ministry of Education, Youth and Sports (Czech Republic); Centre National de la Recherche Scientifique, Commissariat a l'Energie Atomique, and Institut National de Physique Nucleaire et de Physique des Particules (France); Bundesministerium fur Bildung und Forschung, Deutscher Akademischer Austausch Dienst, and Alexander von Humboldt Stiftung (Germany); Hungarian National Science Fund, OTKA (Hungary); Department of Atomic Energy and Department of Science and Technology (India); Israel Science Foundation (Israel); National Research Foundation and WCU program of the Ministry Education Science and Technology (Korea); Physics Department, Lahore University of Management Sciences (Pakistan); Ministry of Education and Science, Russian Academy of Sciences, Federal Agency of Atomic Energy (Russia); VR and Wallenberg Foundation (Sweden); the U.S. Civilian Research and Development Foundation for the Independent States of the Former Soviet Union, the U.S.-Hungarian Fulbright Foundation for Educational Exchange, and the U.S.-Israel Binational Science Foundation. Amer physical soc College pk}, URL = {://WOS:000336909200003}, DOI = {10.1103/PhysRevLett.112.222301}, EndNoteRefType = {Journal Article}, Year = {2014} } - N. Kravchenko-Balasha, J. Wang, F. Remacle, R. D. Levine, and J. R. Heath, “Glioblastoma cellular architectures are predicted through the characterization of two-cell interactions,” Proceedings of the National Academy of Sciences of the United States of America, vol. 111, iss. 17, pp. 6521-6526, 2014.
[Bibtex]@article{9.7, Author = {Kravchenko-Balasha, N. and Wang, J. and Remacle, F. and Levine, R. D. and Heath, J. R.}, Title = {Glioblastoma cellular architectures are predicted through the characterization of two-cell interactions}, Journal = {Proceedings of the National Academy of Sciences of the United States of America}, Volume = {111}, Number = {17}, Pages = {6521-6526}, Month = {Apr}, Shorttitle = {Glioblastoma cellular architectures are predicted through the characterization of two-cell interactions}, ISSN = {0027-8424}, Keywords = {GBM surprisal analysis cancer cell-cell signaling biological steady state two-body cell-cell interaction growth-factor receptor information-theoretic approach cells heterogeneity invasion glioma}, Abstract = {To understand how pairwise cellular interactions influence cellular architectures, we measured the levels of functional proteins associated with EGF receptor (EGFR) signaling in pairs of U87EGFR variant III oncogene receptor cells (U87EGFRvIII) at varying cell separations. Using a thermodynamics-derived approach we analyzed the cell-separation dependence of the signaling stability, and identified that the stable steady state of EGFR signaling exists when two U87EGFRvIII cells are separated by 80-100 mu m. This distance range was verified as the characteristic intercellular separation within bulk cell cultures. EGFR protein network signaling coordination for the U87EGFRvIII system was lowest at the stable state and most similar to isolated cell signaling. Measurements of cultures of less tumorigenic U87PTEN cells were then used to correctly predict that stable EGFR signaling occurs for those cells at smaller cell-cell separations. The intimate relationship between functional protein levels and cellular architectures explains the scattered nature of U87EGFRvIII cells relative to U87PTEN cells in glioblastoma multiforme tumors.}, Note = {ISI Document Delivery No.: AG1TL Times Cited: 6 Cited Reference Count: 22 Kravchenko-Balasha, Nataly Wang, Jun Remacle, Francoise Levine, R. D. Heath, James R. National Cancer Institute [5U54 CA119347]; Jean Perkins Foundation; Ben and Catherine Ivy Foundation; European Commission FP7 Future and Emerging Technologies-Open Project BAMBI [618024]; European Molecular Biology Organization Long-Term Fellowship We thank Alexander Levitzki and Ayelet Lesman for valuable discussions. Financial support was provided by National Cancer Institute Grant 5U54 CA119347 (to J.R.H.), the Jean Perkins Foundation, the Ben and Catherine Ivy Foundation, and European Commission FP7 Future and Emerging Technologies-Open Project BAMBI 618024 (to F.R. and R.D.L.). N.K.-B. is the recipient of a European Molecular Biology Organization Long-Term Fellowship. F.R. is Director of Fonds National de la Recherche Scientifique, Belgium. Natl acad sciences Washington}, URL = {://WOS:000335199000090}, DOI = {10.1073/pnas.1404462111}, EndNoteRefType = {Journal Article}, Year = {2014} }
