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Theoretical Chemistry

The team in a nutshell

The Theoretical Chemistry axis gathers 10 permanent members with broad research interests, spanning different length scales from atomic-scale, nano-scale to meso-scale. It is animated by Elise Dumont and Carine Michel.


 

Our main research field is the computational modelling of the reactivity, spectroscopy and thermodynamics of liquids, interfaces, biomolecules and materials. 

While our research is led in close collaboration with several leading experimental groups, we are pushing methodological development efforts concerning the elaboration of accurate (reactive) force fields for interfaces, liquids or DNA lesions. This enables the best link between our models and experiments. 

The main employed atomistic methods are state of the art quantum chemistry methods using codes based mainly on Density Functional Theory (VASP, CRYSTAL, Gaussian, CP2K,…).We are also using molecular mechanics methods using AMBER, LAMMPS, etc. We are actively developing withink reknown softwares (AMBER, CP2K, LAMMPS, etc.) but also our own package (MUSTARD). 

We are strongly implied in valorization (Total, Solvay, L'Oréal,...) as described here

The list of our publications can be browsed here.