UMR 5182

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Method development

The Theoretical Chemistry & Molecular Thermodynamic axis investigates several timely 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 
  • Theoretical tools for advanced spectroscopy, including 2D spectroscopy and optical phenomena in the solid state.
  • Descriptors for protein/DNA, protein/protein interfaces, allostery and surface reactivity
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