Theory and Simulation

The research activity of the TheoSim group is based on four scientific topics. The first three correspond mainly to the study of physico-chemical processes: from local structure to dynamic and thermodynamic properties - intermolecular forces; elementary processes under ionizing radiation on biomolecules (ICP transverse axis between several research groups); photo-induced processes: coherences, fluorescence, spectroscopy. The fourth topic, transverse to the group, corresponds to developments of methodology and computer codes distributed in the international community. The systems under study are varied, from isolated molecules to molecules, nano-objects or proteins, in condensed media such as liquids or polymers.