Directory
Method development
The Theoretical Chemistry & Molecular Thermodynamics axis carries out several developments:
- Multiscale modeling for water splitting on semi-conductors
- Theory of liquids in confined or random media
- Polarizable or reactive force fields and cluster expansions, for surfaces, ionic liquids and DNA lesions
- QM/MM methods for (charged) periodic surfaces or for charge-transfer in biological systems
- Theoretical tools for advanced spectroscopy, including for optical phenomena in the solid state.
- Descriptors for protein/DNA, protein/protein interfaces and surface reactivity