Events

Apr
11
Mon
2nd XLIC WG2 meeting & EPoLM-2 @ AlbaNova University Center
Apr 11 – Apr 15 all-day
2nd XLIC WG2 meeting & EPoLM-2 @ AlbaNova University Center | Stockholm | Stockholm County | Sweden

Scope

The topic of the 2nd meeting on the Energetic Processing of Large Molecules (EPoLM-2) is Carbon- and hydrocarbon molecules: from the lab to space. Building on the success of the first meeting at the Lorentz Center in Leiden in May 2015, we aim to bring together scientists from a broad range of research fields (physics, chemistry, astrophysics, and astronomy) to exchange expertise and work together on joint projects. Here, the focus will be on the latest laboratory results on mechanisms and rates for the formation and destruction of carbon and hydrocarbon molecules under space-like conditions. The aim of the meeting is to combine this knowledge with new observations and astrophysical models.

The 2nd meeting for the members of the XLIC Working Group 2 is organized in the framework of the COST Action CM1204 (XUV/X-ray light and fast ions for ultrafast chemistry). Working Group 2 is concerned with the stability of highly excited and highly charged molecules in the gas phase and their reactivity: interaction with other molecules and formation of new species through isomerization and/or fragmentation.

 Conference site

The meetings will be held during 11-13 and 13-15 April 2016 in Stockholm (Sweden), with one common day (April 13). The conference venue is the AlbaNova University Center, which is located close to the city center and is easily accessed by public transport.

Deadlines     

Registration: 29 February 2016
Abstract submission: 29 February 2016
Note that the registration may be closed earlier due to the capacity of the venue

Support

Speakers invited to attend the second XLIC WG2 meeting (and some selected participants) can be reimbursed for their travel and subsistence expenses in accordance to COST rules. Please, note that no support to attend the EPoLM-2 meeting will be provided by XLIC Action.

Before incurring on any expense, please check COST Vademecum pages 20-24. In particular, please,
– check the supporting documents you should provide in case you are travelling to and from countries other than that where the approved meeting is being held and the country where you are residing. A proper justification and all the documents detailed in page 22 of COST Vademecum should be provided when sending the claim. If not, the claim will be rejected.
– take note on the current definition on Local transport expenses on page 24 of COST Vademecum: now, you should provide tickets/invoices for any trip occurring within the same country if the claim exceed 25 EUR.

Participants are kindly asked to keep their expenses as low as possible and ask only for the amounts they have spent, even if flat rates allow for a higher contribution, so the Action budget can be used to support more activities/participants. Thank you in advance!

Organizing committee

Henrik Cederquist (Stockholm University), Henning Zettergren (Stockholm University), Henning Schmidt (Stockholm University), Ronnie Hoekstra (University of Groningen), and Alexander Tielens (Leiden Observatory).

Apr
18
Mon
Static and Dynamic methods for the study of photoinitiated processes @ CECAM-ES (ZCAM)
Apr 18 – Apr 22 all-day
Static and Dynamic methods for the study of photoinitiated processes @ CECAM-ES (ZCAM) | Zaragoza | Aragón | Spain

The tutorial will be organized in 4 theoretical and 5 practical sessions, the latter taking place in the computer lab. The theoretical sessions will be of 4.5 hours and practical sessions will last 4 hours. The school will comprise 3 didactic blocks.
The first block will have an introductory character and will offer an overview of the field. The following block will focus on mono- and multi-configurational electronic structure methods for the description of excited states. The last block will cover dynamics methodologies. (see description below). The school will end with a comprehensive overview (2 hours) of state-of-the-art applications, limitations, suitabilities, future perspectives and challenges of the different static and dynamical approaches described in the school.

1st Block (6 hours): Overview of modern electronic and vibrational photochemistry. Born-Oppenheimer approximation. Ground and excited potential energy surfaces topology and light-matter interaction. Building bridges between experiment and theory: theoretical approaches to simulate steady state and transient absorption spectra. Excited state deactivation processes.

2nd Block (18 hours): Quantum Chemical Calculations of Excited States: Mono- and Multiconfigurational Methods. CASSCF and RASSCF methods. Choice of the active space. Single vs. state-average calculations. Basis sets considerations. Introducing dynamical correlation: the CASPT2 method. CASPT2 problems and solutions. DFT. Runge-Gross theorems. Linear response TDDFT. Propagation of the electronic density. Spectra calculation. Approximation of xc-functionals. This block includes 3 practical sessions of 4 hours each, comprising introductions to MOLCAS and OCTOPUS codes, simulation of absorption spectra and exploration of the topography of potential energy surfaces (location of stationary points and surface crossings).

3rd Block (14 hours): Wave Packet propagations and semiclassical dynamics. Time-evolution operator, propagation. Relaxation method, filtering method. Interaction with an electric field. Correlation functions, spectra and eigenfunctions. Pump-probe spectroscopy and control, including an introduction to optimal control theory and local control. Born-Oppenheimer and Ehrenfest dynamics. Nonadiabatic dynamics, Tully’s surface hopping. This block includes 2 practical sessions of 4 hours each, introducing quantum and semiclassical dynamics techniques.

Registration: http://www.cecam.org/workshop-6-1316.html

Apr
25
Mon
Theoretical Solid State Chemistry: theory, modelling, and simulation @ CECAM-ES (ZCAM)
Apr 25 – Apr 29 all-day
Theoretical Solid State Chemistry: theory, modelling, and simulation @ CECAM-ES (ZCAM) | Zaragoza | Aragón | Spain

The tutorial will cover the fundamentals and the practical use of state-of-the-art codes for the calculation of the electronic structure of bulk solids, surfaces, and defects and impurities in solids. This includes applications in thermodynamical properties, phase transitions, temperature and pressure effects, magnetic and spectroscopic properties, and surface properties including reactivity of and at surfaces. The influence of structural vacancies both in bulk and at surfaces will be addressed as an important topic influencing in a significant way the properties of different materials. The chemical reactivity of surfaces will be the subject of one of the lectures of the course, with a full discussion of different aspects of the modelling of the CO oxidation in a Y-doped TiO2 supported gold nanoparticles catalyst. That is, in summary, the content of the main theoretical and practical sessions, grouped into 8 and 4 subjects, respectively.

(Theo-1) Symmetry (Pablo García Fernández)
Summary of basic concepts. Space groups. Tensor quantities. Crystal strain. Bloch theorem. The symmetry of the wavefunction under periodic boundary conditions.

(Theo-2) Electronic structure. (Cristina Díaz)
Cluster and periodic models. Atomistic models. Kohn-Sham equations and DFT methodologies. Electronic structure calculations. Phonons and crystal searching.

(Theo-3) Thermodynamic properties. (Cristina Díaz)
Static models. Equation of state of solids. Phase transitions. Mechanisms and kinetics of phase transitions. Thermal effects.

(Theo-4) Chemical bonding and microscopic approach. (Julia Contreras)
Topologies of scalar fields in crystals. Electron density, electron localization function and reduced density gradient chemical functions. Chemical origin of compresibility. Chemical bonding reconstruction along a phase transition.

(Theo-5) Ab initio simulation of the structure, thermodynamic properties and reactivity in surfaces. (Antonio Márquez)
Computational models in Surface Science. Structure of surfaces: Tasker’s classification of ionic surfaces. Relaxation, rumpling, and reconstruction of surfaces. Surface energies. Surface defects: O vacancies in metal oxides. Adsorption at surfaces. Case studies: organic molecules and transition metal atoms at oxide surfaces. Reactivity at surfaces: organic molecules at simple surfaces. Role of point defects. Case study: CO oxidation on an oxide supported metal catalyst. Case study: highly correlated metal oxides: the case of ceria.

(Theo-6) Ab initio simulation of magnetic and optical properties, and structural instabilities of solids. (Miguel Moreno)
Introduction: Role of impurities in crystalline solids. Impurities in insulators. Localization. What are the calculations useful for? Substitutional Transition Metal Impurities in insulators: Description of states. Study of Model Systems: interatomic distances and colour. The colour of gemstones containing Cr3+. Static Jahn-Teller effect: description. Static Jahn-Teller effect: experimental evidence. Insight into the Jahn-Teller effect. Off centre motion of impurities: evidence and characteristics. Origin of the off centre distortion. Softening around impurities.

(Theo-7) Magnetic interactions in Molecules and Solids: Basic concepts and Spin Hamiltonians (Coen de Graaf)
Spin Hamiltonians. Effective Hamiltonian theory. Magnetism in condensed matter. Spin waves for ferromagnets. Antiferromagnetic lattices. Electron transport. Quantum Chemical approach to solid state magnetism. Four center interactions in cuprates.

(Theo-8) Magnetic anisotropy, Double exchange and spin wave theory (Coen de Graaf)

Registration: http://www.cecam.org/workshop-6-1308.html

Aug
31
Wed
Faraday Discussions on ‘Ultrafast imaging of photochemical dynamics’
Aug 31 – Sep 2 all-day

Photochemical reactions have tremendous scientific importance, ranging from photosynthesis to atmospheric reactions, and technologies such as sensors or displays. Due to the intrinsic complexity of photochemical reactions, they remain the least understood type of chemical process. Nonadiabatic dynamics, ultrafast time-scales, quantum effects and conical intersections are known to be important, but a detailed comprehension remains elusive. However, new experimental techniques capable of monitoring photochemical processes in unprecedented detail are appearing. This includes the development of intense-laser techniques, the construction of free-electron lasers such as the XFEL in Europe and the LCLS in the USA, new sources of pulsed electrons, advanced detection techniques, and important advances in theoretical modelling of quantum dynamics. Many of these techniques are developed by research communities not traditionally concerned with photochemistry, but provide an opportunity to shed new light on photochemical dynamics.

The themes for the meeting are:

Electronic and non-adiabatic dynamics
Attosecond processes and X-ray spectroscopy
Structural dynamics
Vibrational and condensed phase dynamics

Deadline for abstract submission: Dec. 14, 2015

Confirmed speakers include:
Prof. Dan Neumark (Berkeley), Prof. Dwayne Miller (Hamburg), Prof. Fernando Martin (Madrid), Prof. Shaul Mukamel (Irvine), Prof. Albert Stolow (Ottawa), Dr. Yann Mairesse (Bordeaux), Dr. Mike Minitti (SLAC), Prof. Artem Rudenko (Kansas), Prof. Andrew Orr-Ewing (Bristol), Dr. Junko Yano (Lawrence-Berkeley)

A full research paper containing new unpublished results always accompanies oral presentations at Faraday Discussions. The oral/paper abstract should outline current research in progress. Authors of the selected abstracts must then submit a full research paper with a significant amount of new, unpublished work by 11 April 2016. The research papers and a record of the discussion are published in the journal Faraday Discussions (Impact factor 4.606).

If you are not familiar with the format of Faraday Discussions we suggest you visit the conference website (http://tinyurl.com/ouqlfqj). We look forward to your submissions.

Best regards,
Adam Kirrander and Russell Minns on behalf of the Scientific Committee (Jon Marangos, Nina Rohringer, Olga Smirnova, and Peter Weber)

Jan
23
Mon
WG1&WG2 Expert Meeting: From Ultrafast to Ultraslow Dynamics in Molecules and Clusters @ Weizmann Institute of Science
Jan 23 – Jan 25 all-day
WG1&WG2 Expert Meeting: From Ultrafast to Ultraslow Dynamics in Molecules and Clusters @ Weizmann Institute of Science | Israel

The XLIC WG1&WG2 Expert Meeting “From Ultrafast to Ultraslow Dynamics in Molecules and Clusters” will be held in the Weizmann Institute of Science Israel , from 23th to 25th January  2017.The Meeting  is jointly organized by the Local organizing committee, the team of the conference unit of the  Weizmann Institute and COST CM1204 Action (XLIC).
The workshop participation is open to everybody.

Scope and Program of the Meeting

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 degree’s 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.

Immportant dates

Abstract Submission Deadline: November 1st, 2016
Registration Deadline: January 5th, 2017

Registration

Click here to register

List of invited speakers

Noam Agmon, Hebrew University, Israel
Lars H. Andersen, Aarhus University, Denmark
Itzik Ben-Itzhak, Kansas State University, USA
Valerie Blanchet, CELIA, Bordeaux, France
Anastasia Bochenkova, Moscow State University, Russia
Steen Brondsted Nielsen, Aarhus University, Denmark
Philip Bucksbaum, Stanford, USA
Francesca Calegari, Politecnico Milano, Italy
Lorenz Cederbaum, University of Heidelberg, Germany
Henrik Cederquist, Stockholm University, Sweden
Brett Esry, Kansas State University, USA
Sharly Fleischer, Tel-Aviv University, Israel
Jason Greenwood, Queen’s University Belfast, UK
Christiane Koch, Universität Kassel, Germany
Ronni Kosloff, Hebrew University, Israel
Holger Kreckel, MPI-K Heidelberg, Germany
Stephen Leone, UC Berkeley, USA
Nimrod Moiseyev, Technion, Israel
Edvardas Narevicius, Weizmann Institute, Israel
Daniel Neumark, UC Berkeley USA
Thomas Pfeifer, MPI-K Heidelberg, Germany
Igor Schapiro, Hebrew University, Israel
Haruo Shiromaru, Tokyo Metropolitan University, Japan
Jan. R. R. Verlet, Durham University, UK
Mathias Weber, JILA, Colorado, USA
Roland Wester, Universität Innsbruck , Austria

Mar
19
Sun
2nd XLIC Training School, Erice (IT) @ ETTORE MAJORANA FOUNDATION AND CENTRE FOR SCIENTIFIC CULTURE
Mar 19 – Mar 28 all-day
2nd XLIC Training School, Erice (IT) @ ETTORE MAJORANA FOUNDATION AND CENTRE FOR SCIENTIFIC CULTURE | Erice | Sicilia | Italy

The International school on “The Frontiers of Attosecond and Ultrafast X-ray Science” will be held from 19th to 28th March 2017 in Erice, Sicily, Italy.

The primary objective of this new school is to educate the next generation of scientists who will impact the future of attosecond and ultrafast x-ray science. We anticipate that the school will meet on a regular basis every two years and become a foundation for the ultrafast community. Consequently, the main topics of the course are the following: (i) attosecond science and technology, devoted to the generation and application of attosecond pulses to the investigation of electronic dynamics in atoms, molecules, nanostructures and condensed phases; (ii) fundamentals, methods and applications of free electron lasers, synchrotron radiation, ion collisions in atomic and molecular science. Lectures will cover current developments in theory and experiments but are also intended to give the basics of the field.

Please note that, PhD students and post-docs willing to attend the school can apply for scholarships (deadline 30 January 2017). For more details see: http://www.erice-attosecond.it/registration

The school co-organised by XLIC COST Action and sponsored by Politecnico di Milano, Italian Ministry of Education and Scientific Research, Sicilian Regional Parliament, ELI-ALPS and Ettore Majorana Foundation and Centre for Scientific Culture.

The organizers,

Louis Di Mauro, Alicja Domaracka, Mauro Nisoli and  Sergio Martellucci

Jul
23
Sun
ISIAC and (e,2e)-pol satellites to ICPEAC
Jul 23 – Aug 4 all-day

The two ICPEAC satellite meetings:

still welcome abstract submissions until the end of April. The confirmed invited speakers are available at the respective Scientific Program links.

We look forward to your participation,

Alisher Kadyrov, Chair of ISIAC

Igor Bray, Chair of (e,2e)-pol

Sep
12
Tue
IBER2017
Sep 12 – Sep 14 all-day

The next Joint Iberian Meeting on Atomic and Molecular Physics IBER 2017 will take place in Barcelona, Spain from September 12 to 14, 2017.

IBER is the biannual conference organised jointly by the Atomic and Molecular Physics Specialised Group (GEFAM) of the Spanish Royal Society of Physics and the Portuguese Society of Physics.

The main purpose of this series of IBER conferences is to bring together scientists of Iberian community dedicated to Atomic and Molecular Physics and related areas of to facilitate the interaction and exchange of knowledge between their research groups. Researchers and scientists from all over Europe and the world are invited to attend this conference and share knowledge. The conference will be structured in three days with plenary lectures, invited lectures, oral presentations and a poster session.

For detailed information and registration please visit:

http://iber2017.com

Specific topics of IBER include:

  • Quantum Physics and Chemistry
  • Experimental Techniques and Applied Physics
  • Atomic and Molecular Spectroscopy and Structure
  • Biomolecules and Biophysics
  • Clusters, Nanoparticles
  • Surfaces and Condensed Phases
  • Dynamical Studies of Elementary Processes
  • Femtochemistry and Laser Control

List of Confirmed Speakers

M. Alcamí, U. Autónoma de Madrid (Spain)
V. Aquilanti, U. de Perugia (Italy)
A. Bergeat, U. de Bordeaux (France)
F. Calegari, U. of Hamburg (Germany)
M.L. Carvalho, U. Nova Lisboa (Portugal)
D. Clary, Oxford University (UK)
B. Costa Cabral, U. Lisboa (Portugal)
L.M. Frutos, U. de Alcalá de Henares (Spain)
P. García Jambrina, U. Complutense de Madrid (Spain)
P. Jönsson, Malmö högskola, Malmö (Sweden)
U. Manthe. Universität Bielfeld (Germany)
T. Martinez, Stanford University (USA)
B. Maté, Consejo Superior de Investigaciones Científicas (Spain)
E. Narevicius, Weizmann Institute (Israel)
J. A. Paixão, U. de Coimbra, (Portugal)
M. J. Ramos, U. de Porto (Portugal)
O. Roncero, Consejo Superior de Investigaciones Científicas (Spain)
D. Shalashilin, U. of Leeds (UK)
S. Willitchs, U. Basel (Switzerland)

Registration is now open. The deadline for early-bird registration is July 6th while abstract submission will be open until June 9th. Please  mark your calendars.
Approximately 10-12 contributions will be selected for oral communications. The participation of young researchers and students is particularly welcome.

We looking forward to welcoming in Barcelona!

With best regards

The Organising Committee at Universitat de Barcelona,
Antonio Aguilar Navarro (Chairman)
Margarita Albertí Wirsing
Miguel González Pérez
Fermín Huarte-Larrañaga (Secretary)
Estefanía López Marne
Josep Maria Lucas

 

Departament de Ciència de Materials i Química Física
Secció de Química Física
Institut de Química Teòrica i Computacional de la UB (IQTCUB)
Universitat de Barcelona

Apr
9
Mon
CECAM School: School on Kinetics and Dynamics of Chemical Reactions @ CECAM ES
Apr 9 – Apr 13 all-day
CECAM School: School on Kinetics and Dynamics of Chemical Reactions @ CECAM ES | Zaragoza | Aragon | Spain

Molecular reaction dynamics has become an integral part of modern chemistry and is set to become a cornerstone for much of the natural sciences. Molecular reaction dynamics is the study of elementary processes and the means of probing them, understanding them, and controlling them. It can be applied to reactions in solution and to reactions on surfaces, exploring the elementary steps in catalysis. Nowadays chemistry requires a molecular level understanding of the reactivity. Moreover, chemical kinetics in an old discipline (born in 1850) that deals with the rates of chemical reaction and how these rates depend on factors such as concentration and temperature. Although it in principle presents a macroscopic point of view, this can be directly related with the molecular point of view. Thus, kinetic or dynamic Monte Carlo simulations allow us to bridge the gap of many orders of magnitude in length and time scales between the processes on the molecular scale and the macroscopic kinetics.
The present school is open to European master and PhD students and postdocs with interest to understand chemical reactions at molecular level and to apply the theoretical and computational chemistry to this matter. First-year students of the Erasmus+ Master European in Theoretical Chemistry and Molecular Modelling will attend to this school as a part of their mandatory subjects although second-year students of this Master but from the rest of Europe it is expected that can attend too. Last year (2017) we made by first time this school and it was very successful.

The school will cover the principal aspects of the kinetics and dynamics of chemical reactions, centred mainly in the theoretical and computational approaches, although some experimental techniques will also be explained.

Registration deadline: March 9, 2018

More Information at https://www.cecam.org/workshop-1529.html

May
7
Mon
CECAM School: Theoretical Solid State Chemistry: theory, modelling, and simulation @ CECAM HQ
May 7 – May 11 all-day
CECAM School: Theoretical Solid State Chemistry: theory, modelling, and simulation @ CECAM HQ | Lausanne | Vaud | Switzerland

Although computer simulation of the electronic structure and properties of solids began decades ago, only recently the solid state methodologies have become sufficiently reliable that their application has resulted in an increasingly important impact on solid state chemistry and physics. , While a large number of course and tutorials already exists, they are mainly focused on audiences with strong background on solid state physics, and usually devoted to some particular electronic structure code. Far more unusual are the courses designed to teach the solid-state techniques to chemists, thus contributing to eliminate the cultural barriers that still exist between both groups. This school is primarily targeted to PhD students and post docs who are interested or are starting to learning about the application theory methods and techniques to the study of the physics and chemistry of the solid state.

The level of this tutorial corresponds to master or doctorate students in areas of physics and chemistry. After two initial days where the fundamentals of theory of the treatment of the electronic structure of solids will be presented to the students, the remaining of the tutorial will be devoted to the examination of specific and hot areas like characterization of chemical bonding in solids and relationship to macroscopic properties, structure and reactivity at solid surfaces, including layered systems and highly correlated oxides, and magnetic properties. The afternoons will be dedicated to practical hand-on tutorials. Several computational codes are actively being developed, capable of simulating molecules, pure and defective crystals, surface and transport properties, and reactive processes in the bulk and interfaces. Getting familiar with the different codes and their possibilities requires an adequate training that merges theory and practice in substantial amounts.

More info at: https://www.cecam.org/workshop-1553.html