Theoretical Chemistry (THEO)

Website :
Address : ISM, Building A12, 3rd floor WEST
Email :
Phone : + 33 5 40 00 2961

Group presentation
The group has a longstanding experience in statistical mechanical simulations of condensed matter, quantum chemistry, and other methods of theoretical and computational chemistry. This expertise allows to cover a wide field of activities, ranging from the study of elementary chemical reactions to supramolecular chemistry and simulations of condensed phases. In addition, the group manages and runs a computer center ( "Pôle Modélisation") to bring together the theoreticians and experimentalists of the institute and coordinates the QuantumChemPhys transborder joint laboratory.

Research activity
> Ultra-cold atom diatom collisions
> Electronic structure calculation of reaction mechanism
> Non-adiabatic reaction dynamics
> New perspective in Transition State Theory
> Electron molecule scattering
> Modeling and Simulation of Condensed Phases
> Theory of elementary chemical processes on surfaces

— PUBLICATIONS (from 2005)

Permanent Group members
Dr. Frédéric Castet
Dr. Cédric Crespos
Prof. Alain Fritsch
Dr. Yacine Hannachi
Prof. Jean-Claude Rayez
Prof. Jean-Christophe Soetens
Dr. Lionel Truflandier
Philippe Aurel
Dr. Laurent Bonnet
Dr. Laurent Ducasse
Dr. Philippe Halvick
Dr. Pascal Larrégaray
Dr. Laure Lespade
Dr. Raphaël Méreau
Dr. Marie-Thérèse Rayez
Dr. Thierry Stoecklin

Non permanent members
Dr. Claire Tonnelé
Dr. Katarzyna Brymora
MSc. Cesar Ibarguen-Becerra
MSc. Kornelia Pielak
MSc. Alejandro Pena Torres
MSc. Miguel del Jesus Lara Moreno
MSc. Sai Manoj Gali
MSc. Olatz Uranga Barandiaran

Key Words
— Gas phase (interstellar chemistry, ultracold chemistry, reaction dynamics, atmospheric chemistry)
— Heterogenous chemistry (gas-surface reaction dynamics)
— Molecules & interactions (structure/properties relationships, nonlinear optical switches)
— Supramolecular chemistry (charge and energy transport in organic materials)
— condensed phases (ionic liquids, aqueous solutions,