Study of pesticides degradation by solar radiation
The main objective of the activities performed during this short-term STSM scientific mission in the group of Dr. Paola Bolognesi was to study the photo induced fragmentation of three long life pesticides of common use, under exposition to VUV radiation, at the fixed wavelengths of rare gas discharge lamps, in controlled experimental conditions. Pendimethalin, 4,4’-DDT and lindane were the pesticides selected to perform the studies, while the rare gas discharge lamps were those of He, Ne, Ar and Kr.
The work was performed in a home-made apparatus developed at the ISM-CNR. In the set-up, the rare gas discharge lamps coupled to a time of flight (TOF) spectrometer allowed to fully address the next three issues: (i) To study the fragmentation spectra of the pesticides, together with their main dissociation channels, at the discrete photon energies provided by the rare gas discharge lamps; (ii) To compare the fragmentation spectra of these molecules at the different radiation wavelengths. This provided a rough estimation of the appearance energy of each fragment; (iii) To analyse the effect of chlorine atoms and nitro functional groups in the photofragmentation and in the possible formation of degradation products.
Photolysis could govern pesticides life-time in the atmosphere and the kind of degradation products formed. The behaviour and distribution of these pesticides and their degradation products in the environment, taking into account distant locations from their use following long-range environmental transportation, are of particular concern in the risk assessment that should overcome to achieve their commercialization in Europe. Therefore, results obtained in this study might be a first step to develop a methodology to determine pesticides impact into the environments, in order to fulfil the requirements and conditions established by Article 4 of the Regulation 1107/2009 for their approval and authorization at EU level.
Taking into account the novelty of the study, the most promising results will be disclosed in SCI journals and proceedings from international conferences related to the research subjects. The dissemination of results among companies within the agrochemical sector will be another outlet for results. The experimental results obtained in the CNR-ISM will also be compared with those obtained via molecular dynamics simulations performed in the CCC-UAM (Scientific Computing Center – Autonomous University of Madrid) under the supervision of Prof. Manuel Alcamí (Department of Chemistry – UAM). This will allow to assessing the potential of both home-made apparatus at the ISM-CNR together with the UAM theoretical tools to be implemented in the risk assessment of pesticides within the European legislative framework.
The scientific programme of the next XLIC General Meeting has already been setled and can be downloaded here: XLIC_GM_2017-ScientificProgram (last minute changes should be checked in the meeting website http://www.jh-inst.cas.cz/xlic2017/programme).
The list of young researchers selected for an oral contribution during the 3rd Young Scientist Forum (YSF) – a special half-day with talks given by young researchers (PhD students and post-docs), is:
- Filippo Campi, Lund University (Sweden)
Towards XUV-XUV pump-probe experiments with attosecond pulses at the Lund Laser Centre
- Milos Rankovic, Institute of Physics Belgrade (Serbia)
Photodissociation of hydrated peptide by synchrotron radiation in the VUV region
- Kristina Isaković, University of Kragujevac (Serbia)
K-2V process in function of LEE energy distribution
- Gediminas Galinis, Imperial College London (United Kingdom)
Towards sub-fs time resolved soft X-ray spectroscopy in liquids
- Samuel Jenkins, University of London (United Kingdom)
Momentum maps for atoms in intense elliptically polarised fields
- Carlos Marante, Universidad Autónoma de Madrid (Spain)
Angular dependence of resonant photoemission time delays in noble gases
- Linda Giacomozzi, Stockholm University (Sweden)
Knockout processes in meso-Tetraphenylporphyrin cations
- Alexander Galstyan, Université catholique de Louvain (Belgium)
TDDFT alternative for molecules
- Arkadiusz Mika, CIMAP/Ganil (Caen) (France)
Experimental study of the interaction of ions with nano-particles for sizes up to 10 nm
- Sylwia Stefanowska, Gdańsk University of Technology (Poland)
Total cross section for electron scattering on hydrocarbons – role of methylation
- Marta Tarkanovskaja, University of Tartu (Estonia)
Photoinduced fragmentation of acetamide clusters studied by mass spectroscop
- Alexander Kaiser, University of Innsbruck (Austria)
Serine octamer revisited: Homochiral preferences and fragmentation
If not selected as speaker, young researchers participating in the XLIC General Meeting will have an opportunity to present their results as a poster.
Homochiral and heterochiral clusters of amino acids: What makes the difference?
Amino acids build peptides and proteins which are major building blocks of cells. Most of them exist in two structural motifs namely L-chirality and D-chirality. In this collaboration which was initiated within the COST XLIC network, we studied clusters of a single or two different amino acids with a focus on the influence of chirality on the clustering behavior. Intrigued by the fact that homochiral samples can form particularly stable clusters, we studied their collision activated fragmentation and also started with combinations that have not yet been reported and that will give us more hints on the structure of theses hydrogen-bonded clusters.
A homochiral mass-selected Serine octamer cluster has been activated by collisions with argon. With increasing collision energy, the clusters sequentially lose single Serine molecules. The mass distributions do not point to a particularly stable substructure such as a dimer or trimer unit. With further increase of the collision energy, the Serine monomer starts to fragment by loss of water or formic acid. Furthermore, spectra for mixed Serine-Valine and mixed Proline-AA clusters have been obtained for several amino acids (AA) and different chirality.
We plan to write a publication on our results and to extend our studies within a new collaborative research project.
The group of Prof Marie-Pierre Gaigeot at the University of Evry/University Paris Saclay in France has one opened PhD position for ab initio molecular dynamics simulations applied to vibrational spectroscopies in the Terahertz domain (THz).
The group is expert in ab initio molecular dynamics simulations applied to vibrational spectroscopies for gas phase molecules and clusters, liquids, and solid/liquid, liquid/air interfaces in systematic relation with IR-MPD, IR-PD, IR, Raman, SFG, SHG experiments. About 60 papers published on these subjects within the past 10 years.
The opened position and the details for applying are described in detail here: http://www.mpgaigeot-research.fr/Labo/Jobs_files/MPGaigeot_Flyer_1.pdf
The Central European Research Infrastructure Consortium (CERIC) – ERIC (www.ceric-eric.eu ), is an integrated multidisciplinary Research Infrastructure open for basic and applied research in the fields of Materials, Biomaterials and Nanotechnology. CERIC has been built by integrating leading national research facilities based in 8 countries (Austria, Croatia, Czech Republic, Hungary, Italy, Poland, Romania and Serbia) into a unique European entity supporting the production of basic knowledge and technology transfer and promoting the mobility of researchers in an international multicultural scientific environment.
One post-doctoral position is available for the CERIC-ERIC project Dyna Chiro. The project will investigate the chiral and dynamical properties of matter using the Elettra and Solaris synchrotrons, and other facilities within the CERIC consortium. In addition, instrumentation development will be carried out.
- The position will be located at the Solaris synchrotron, Krakow, Poland, (http://www.synchrotron.uj.edu.pl/en_GB/solaris). The successful candidate will perform experiments on topological insulators using synchrotron light and laser (High Harmonic Generation) sources, under the supervision of Prof. M. Stankiewicz and Prof. J. Szade. In addition, the candidate will participate in soft x-ray beamline development. The candidate will work in collaboration with the other Italian and Slovenian partners in the project.
Qualifications and Requirements:
- A Ph.D. in Physics, Chemistry or a related discipline is required.
- Experience in one or more of the following techniques is necessary: ultra-high-vacuum (UHV) methods for surface analysis, synchrotron based photoelectron spectroscopy, X-ray absorption, soft x-ray beamline technology, instrumentation science.
- The ability to work unsupervised, or together with a team, and the ability to interact with staff and users in an international environment is essential. Good oral and written communication skills in English are necessary. Italian and/or Polish language skills are an advantage.
- Duration – 12 months, with the possibility of renewal for up to a further 12 months subject to satisfactory performance.
- The salary will be commensurate with previous experience and qualifications of the Candidate.
Applications should include a full curriculum vitae and the names and contact information (including electronic mail addresses) of two or three referees, and be sent by the 24th of March, 2017. If no suitable candidate is found at that date, the search will remain open until a suitable candidate is found.
The applications should be sent to the following e-mail address: email@example.com, with the subject Post-doctoral position at CERIC-ERIC – Dyna Chiro – Solaris.
For further information about the project, contact please contact:
See the job offer in pdf: DynaChiro_position in Solaris_1Feb17
The scientific workshop: “Massive Computation for Ultrafast Molecular Breaking” (MACUMB 2017) will be held in the Universidad Autónoma de Madrid (Spain) on 25th and 26th of May 2017.
The scientific program (http://www.macumb.info/programme.html) includes ten invited talks that will be combined with two 3-hours practical sessions in computer rooms. We aim to bring together developers of the state-of-the-art scientific software in the field of quantum chemistry and molecular physics.
Registration is already open and closes on May 15th, 2017. The registration for the meeting is free for all participants.
You can find detailed information at http://www.macumb.info/
Alicia Palacios, Sergio Díaz-Tendero and Jesús González-Vázquez
Departamento de Química, Facultad de Ciencias
Universidad Autónoma de Madrid
Weizmann Institute of Science, Rehovot, Israel
23-25 January 2017
It was organized by Oded Heber and Yoni Toker at the The David Lopatie Conference Centre, Weizmann Institute of Science
It was aimed at:
Dynamical processes in molecular and cluster systems play an important role in different disciplines of research including atmospheric and interstellar chemistry, biology, nano-science and more. It is appealing to classify different types of dynamics according to their time scale – from attosecond electronic dynamics, femtosecond and picosecond ro-vibrational motion up to typical nanosecond times of spontaneous radiative processes. However, even in small clusters and biomolecules, coupling of many degrees of freedom can lead to ultra-slow dynamics extending up to millisecond times.
In recent years, experimental techniques for studying these different dynamics have considerably advanced – from the development of ultrafast light sources, including high-order harmonic generation and free electron laser X-ray facilities, as well as highly controlled ion traps and ion storage rings that allow following a slow evolving time evolution of isolated molecular and cluster ions. On the theoretical side, quantum mechanical calculations provide insight regarding short time scales, while statistical models can describe long time dynamics on the ensemble level.
These communities have developed in parallel and often with little interaction with each-other. The goal of this workshop will be to bridge the gap between the different communities towards a full understanding of molecular and cluster dynamics. For example, it will be valuable to understand the role of initial ultrafast electronic and vibrational rearrangement of an isolated system on its slow decay by statistical fragmentation. Does ultrafast dynamics leading to internal conversion influence delayed recurrent fluorescence events? What is the importance of the coherent vibrational motion for long term processes and spectroscopic probes of isolated interstellar environments or biomolecular systems?
We aim at achieving this goal by bringing together leading experts from the different fields: including atto-second science, femto-chemistry, action spectroscopy, ion storage devices, time-dependent quantum mechanics and statistical physics – in order to promote a common language and shared goals. In particular, participants will be asked to highlight the scientific goals and challenges of each field to promote collaborative efforts. We hope that this conference will generate long term collaborations that will advance our understanding of molecular and cluster science across the different time scales.
The structure was three days of scientific activity in a single place and included the following activities: 35 invited talks and hot topics talks selected from abstract contributions, a poster session and a round table discussion about future scientific progress and efforts.
The number of participants was 66.
The final program of the meeting can be found below.
The Local Organiser,
Oded Heber (Chair)
Weizmann Institute of Science
Yoni Toker (Co Chair)
Bar Ilan University
Weizmann Institute of Science
Weizmann Institute of Science
Hebrew University of Jerusalem
Weizmann Institute of Science
The group “Theory and Modeling” at the University of Evry UEVE-Paris Saclay (LAMBE, UMR CNRS 8587) is currently seeking candidates for a PhD position. Deadline for applications is 17th April 2017, for starting date 1st Oct 2017. Funding is by the Doctoral School Paris-Saclay 2MIB, recruitment by competitive examination through presentation and interview by a jury. The opened position is under the supervision of Prof Marie-Pierre Gaigeot, http://www.mpgaigeot-research.fr/ & firstname.lastname@example.org
Activities in the group “Theory and Modeling” are in the scientific domain of Theoretical and Computational Chemistry, the group is internationally recognized for its expertise in ab initio molecular dynamics simulations (AIMD: DFT-MD, MP2-MD, semi empirical-MD, QM-MM-MD), with original research activities in the gas phase, liquid phase and at interfaces between solids and liquids & between liquids and air. 4 ANR funding are currently active in the group, 2 of them in collaborative works with the USA, 1 with Germany, and 1 with IFPEN petroleum company.
2017 Opened PhD position : Ab initio molecular dynamics for vibrational spectroscopies in the TeraHertz (THz)
Tera-Hertz (THz) vibrational spectroscopy has emerged in the past few years as a new tool for probing conformational structures and dynamics in the low frequency spectrum of gas phase (bio)molecules and clusters [Angewandte Chemie 126 :3737 (2014) ; Int. Rev. Phys. Chem. 34 :1 (2015)], liquids [J. Am. Chem. Soc. 136 :12800 (2014)], and interfaces (air/water, solid/water) [J. Phys. Chem. C. 33 :18665 (2016)]. Low-frequency modes directly probe large amplitude motions, such as intermolecular librations, molecular translations & rotations, collective motions involving for instance an ensemble of water molecules in the condensed phase or several torsional motions along a flexible peptide or protein backbone. These motions are not detected directly in other spectral domains, although they provide direct information on molecular structures and the environment.
The group ‘Theory and Modeling’ of Laboratory LAMBE UMR 8587 is expert in ab initio molecular dynamics simulations (AIMD, DFT-MD) applied in particular to vibrational spectroscopy calculations (non harmonic spectra) [40 papers published since 2006, including 2 book chapters in 2015 & 2016, 1 review paper in 2010]. In collaboration with our colleague experimentalist Dr A.M. Rijs and her group in The Netherlands, we have demonstrated that these simulations allow assign gas phase peptide conformations, without ambiguity, using the THz vibrational signatures.
The PhD subject will be applications of AIMD/DFT-MD simulations for the calculations of vibrational spectra in the THz domain, for the systems described below, systematically involving collaborations with international colleague experimentalists. By associating theory and experiments, we are able to precisely characterize molecular structures and structural assemblies of molecules. The systems of interest for the PhD are listed below (the PhD student will choose 1 or several systems):
– Peptides in the gas phase, in collaboration with the experimental team of Dr A.M. Rijs, du laboratoire FELIX, Radbout University, The Netherlands. This continues our ongoing collaboration. See for instance our recent papers [Angewandte Chemie 126 :3737 (2014) ; Phys Chem Chem Phys 17 :25905 (2015) ; other papers are submitted and under review in 2016 et 2017]
– Water clusters containing salts, in collaboration with the experimental team of Prof K. Asmis, Leipzig University, Germany. This is a newly started collaboration in 2016.
– Alcohols dissolved in liquid water, in collaboration with the experimental team of Prof M. Havenith, Ruhr University of Bochum, Germany. This is a newly started collaboration in 2016.
Practical details. The PhD funding is by the Doctoral School 2MIB, the recruitment follows a competitive examination through presentation and interview by a jury.
The PhD student will have his/her own personal computer(s) in the lab, and will use GENCI national supercomputers for the simulations. The PhD will be strongly involved in the collaborations with our colleague experimentalists, and will in particular be able to make experiments with them. The PhD will have ample opportunity to present his/her work at national and international conferences.
Evry is located 45 minutes from central Paris by RER D line. The University is 2 minutes walk from the train station Evry-Courcouronnes.
See http://www.univ-evry.fr/fr/nous_contacter/plan_d_acces.html for more details.
Candidate profile. We welcome candidates with background in Chemistry, Physics, Chemical-Physics, Master courses with a large component in theory and simulations, knowledge of one coding language would be welcome. For the 2MIB funding, competition is high, and applications with high marks are only retained.
Applications. Please send an email to Prof Marie-Pierre Gaigeot, email@example.com including a detailed CV and letter of motivation. Supporting letters will also be necessary.
Also see website: http://www.mpgaigeot-research.fr/ Final applications will go online through the ADUM website : www.adum.fr, and please go to the 2MIB Doctoral school website for detailed explanations on how to submit your application on the ADUM platform.
There are two postdoc and two PhD student positions on molecular quantum nanophotonics available in the group of Johannes Feist at IFIMAC and the Departamento de Física Teórica de la Materia Condensada at the Universidad Autónoma de Madrid.
These positions are financed by the ERC Starting Grant MMUSCLES (Modification of Molecular structure Under Strong Coupling to confined Light modES).