Chemical Dynamics for Collision Induced Dissociation Reactivity
By means of chemical dynamics we studied the reactivity due to ion-atom/molecul collision in the gas phase, related to MS/MS experiments. Dynamics is aimed to provide energy transfer and non-statistical reactivity. We are studying small organic molecules (at MP2 or DFT level) and larger biological molecules (at AM1 or PM3 level). This project is actually supported by ANR-NSF project DynBioReact and Labex Charmmat.
Actinoids and Lanthanoids Solvation
We are interested in studing structural and dynamical properties of actinoid and lanthanoid ions in liquid phase (water and organic solvents) free or complexed (carbonates, silicates, etc …). At this aim we have developed a physically based set of polarizable potentials used in molecular dynamics simulations. Our simulations are aimed to better understand and interpret several experiments (EXAFS, XANES, TRFLS, conductivity, etc …). This project was supported by ANR AcLaSolv (2010-2014).
Modeling Spectroscopy in Liquid Phase
Molecular dynamics is used to interpret vibrational spectroscopy (IR, Raman, Resonance Raman) in condensed phase and make a careful band attribution and thus separate global from local environmental effects. We are studying in particular organic molecules (carotenes) involved in photosynthesis.