Chimie Théorique (THEO)

Website :
Address : ISM, Building A12, 3rd floor WEST
Email :
Phone : + 33 5 40 00 3863

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
Prof. 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
Dr. Amael Obliger

Non permanent members
Dr. Germercy Paredes Guerrero (Visiting researcher)
MSc. Olatz Uranga Barandiaran (PhD student)
MSc. Laurie Lescos (PhD student)
MSc. Carmelo Naim (PhD student)
MSc. Kévin Potier (PhD student)
MSc. Franck Polewczyk (PhD student)
MSc. Raidel Martin Barrios(PhD student)
MSc. Nathan Amrofel (PhD student)
MSc. Kristina Ariskina (PhD student)
MSc. Joshua Forer (PhD student)
MSc. Matteo Cayla (PhD student)

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).