Département de chimie moléculaire

Members of the SITh group have expertise in the fields of theoretical chemistry and/or experimental mass spectrometry. Existing methods are applied and new methods are developed, among other things, to study intermolecular interactions, to predict various physical chemical properties and to elucidate chemical reaction mechanisms.  Theoretical methodology includes the continuing development of time-dependent density-functional theory (TD-DFT), the use of classical methods (such as docking, molecular dynamics, metadynamics, and reactive force fields) as well as quantum or hybrid methods (also known as QM/MM.)  Mass spectrometry uses various experimental methods (ESI-MS/MS, CIDTCID, FT-ICR: BIRD) complemented by theoretical calculations.  Some highlights from our previous work are described here.