Université de Bordeaux CNRS
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Theoretical Chemistry & Modeling Group

The researchers of the "Theoretical Chemistry Group" have a longstanding experience in:
  • Reaction Dynamics
  • Statistical Mechanics
  • Molecular Dynamics
  • Quantum Chemistry
The diversity of expertise, allow us to cover a wide field of activities, ranging from the study of elementary collision processes, chemical reactions to supramolecular quantum and classical simulations.
In addition, the group manages the ISM computer center (Pôle Modélisation) to bring together theoreticians and experimentalists from the institute and partner research units.

The research interests of our Group include:
  • Ultra-cold collisions and electron molecule scattering
  • Reaction dynamics in the gas phase and on surfaces
  • Quantum chemistry of reaction mechanisms
  • Quantum chemistry of electron and exciton transport in organic materials
  • Linear scaling density functional theory and density matrix
  • Nuclear magnetic resonance parameters computations and simulations
  • Modeling and Simulation of Condensed Phases

The group is coordinating the QuantumChemPhys Transborder Lab



How to find us :

Université de Bordeaux
351 Cours de la Libération
Bâtiment A12, 3ème étage
F-33405 Talence CEDEX
Fax: +33(0)5 4000 6645
Prof. Frederic Castet
Tel: +33 (0)5 4000 2961
e-mail: frederic.castet@u-bordeaux.fr
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