Develop and apply theoretical chemistry methods to model radical systems: micro- and macroscopic properties, thermal and photochemical reactivity, molecules, macromolecules and materials.


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.


Abel Idrice AdjieufackPost-Doctoral researcher
Didier SiriProfessorMarc Alías RodríguezPost-Doctoral researcher
Nicolas FerréProfessor
(Team leader)
Swarnendu BhattacharyyaPost-Doctoral researcher
Mario BarbattiProfessorSimone BonfratePhD student
Vincent LedentuAssociate ProfessorMariana CasalPhD student
Séverine Queyroy-GirardAssociate ProfessorBaptiste DemoulinIT engineer
Anouk Gaudel-SiriAssociate ProfessorFiona FondjoPhD student
Miquel Huix-RotllantCNRS ResearcherMoumita KarPost-Doctoral researcher
Ritam MansourPhD student
Saikat MukherjeePost-Doctoral researcher
Max PinheiroPost-Doctoral researcher
Rafael SouzaPhD student
Josene ToldoPost-Doctoral researcher


Aix-Marseille Université
Institut de Chimie Radicalaire, UMR7273
Équipe Chimie Théorique
Avenue Escadrille Normandie-Niemen
Service D42
13397 Marseille Cedex 20