Chimie Théorique (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. Philippe Halvick
Dr. Pascal Larrégaray
Dr. Jean-Marc Leyssale
Dr. Raphaël Méreau
Dr. Marie-Thérèse Rayez
Dr. Thierry Stoecklin

Non permanent members
Dr. Miguel del Jesus Lara Moreno
MSc. Olatz Uranga Barandiaran
MSc. Laurie Lescos
MSc. Carmelo Naim
MSc. Alberto Rodriguez Fernandez
MSc. Kévin Potier
MSc. Franck Polewczyk
MSc. Raidel Martin Barrios

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, transport properties in fluids, confined fluids).


Publication d’un article dans Advanced Materials - Groupe IPM (Avr.2021)
4 mai

Les résultats à la fois impressionnants et inattendus sont issus (...)

Prix d’instrumentation de la division de chimie physique 2020
8 avril

Lauréats : D. Talaga (Ingénieur de recherche CNRS) et S. Bonhommeau (...)

Publication d’un article dans Science - Groupes C2M / GSM (Oct.2020)
16 décembre 2020

M.-A. Dourges, responsable de la Plateforme de Caractérisation des (...)