Objectives
Develop and apply theoretical chemistry methods to model radical systems: micro- and macroscopic properties, thermal and photochemical reactivity, molecules, macromolecules and materials.
Expertise
The Theoretical Chemistry team is expert in the development of theoretical models based on quantum mechanics (DFT, TDDFT, MCSCF and other methods for electronic structure), molecular mechanics as well as in the simulation of the dynamic behavior of molecules by classical molecular dynamics. and semi-classical, Monte Carlo approach, and QM / MM couplings, using both well established quantum chemistry software and programs developed by its members.
Members
| Permanent | Role | Non-Permanents | Role |
|---|---|---|---|
| Abel Idrice Adjieufack | Post-Doctoral researcher | ||
| Didier Siri | Professor | Marc Alías Rodríguez | Post-Doctoral researcher |
| Nicolas Ferré | Professor (Team leader) | Swarnendu Bhattacharyya | Post-Doctoral researcher |
| Mario Barbatti | Professor | Simone Bonfrate | PhD student |
| Vincent Ledentu | Associate Professor | Mariana Casal | PhD student |
| Séverine Queyroy-Girard | Associate Professor | Baptiste Demoulin | IT engineer |
| Anouk Gaudel-Siri | Associate Professor | Fiona Fondjo | PhD student |
| Miquel Huix-Rotllant | CNRS Researcher | Moumita Kar | Post-Doctoral researcher |
| Ritam Mansour | PhD student | ||
| Saikat Mukherjee | Post-Doctoral researcher | ||
| Max Pinheiro | Post-Doctoral researcher | ||
| Rafael Souza | PhD student | ||
| Josene Toldo | Post-Doctoral researcher |
Contact
Aix-Marseille Université
Institut de Chimie Radicalaire, UMR7273
Équipe Chimie Théorique
Avenue Escadrille Normandie-Niemen
Service D42
13397 Marseille Cedex 20