UMR 5182

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Theoretical Chemistry and Molecular Thermodynamics

The team in a nutshell

The Theoretical Chemistry and Molecular Thermodynamics axis gathers 11 permanent staff, and approximately 20 PhD students and post-doctoral fellows, with broad research interests, spanning different length scales from atomic-scale, nano-scale to meso-scale. The axis is coordinated by Tangui Le Bahers and Stephan Steinmann.


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 experimental groups, we are also developing computational methods, including accurate (reactive, polarizable) force fields for ionic liquids, interfaces or DNA lesions, and free energy techniques. 

In our work we use state-of-the-art quantum chemistry codes at the Density Functional Theory level (VASP, CRYSTAL, Orca, Gaussian, CP2K) and also classical molecular dynamics codes (LAMMPS, AMBER, OpenMM). We actively contribute developments to AMBER, CP2K, and LAMMPS, and also distribute own package MUSTARD. 

We collaborate closely with industrial partners, such as Total, Solvay, L'Oréal, as described here

Further informaiton on experimental and simulation research on ionic liquids can be found in the IL Group's web page. Force field parameters and tools to setup systems for simulation are available in the group's GitHub

The list of our publications can be browsed here.