Theoretical Chemistry (THEO)

Website : http://theo.ism.u-bordeaux1.fr/
Address : ISM, Building A12, 3rd floor WEST
Email : pascal.larregaray@u-bordeaux.fr
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 Luca Muccioli
Dr. Claire Tonnelé
Dr. Micaela Matta
Dr. Katarzyna Brymora
Dr. Angelos Giannakopoulos
Alexis Fradon
Ghofrane Werfelli
Mamy Rivo Dianzinga
Oihana Galparsoro
Kornelia Pielak
Alejandro Pena Torres
Miguel del Jesus Lara Moreno
Sai Manoj Gali

Key Words
— Gas phase (interstellar chemistry, ultracold chemistry, reaction dynamics, atmospheric chemistry)
— Heterogenous chemistry (gas-surface reaction dynamics)
— Molecules & interactions (structure/properties relat