Computational Studies across Catalysis & Interfaces

I am a CNRS researcher, working in Computational Chemistry. I love working at the interface between experimentalists and method developpers to investigate chemical transformations.

Improving the current understanding of reaction mechanisms is my main motivation. My  interests are spanning a wide range of chemical systems, with a preference for complex reactions occurring at a solid/liquid interface and Green Chemistry: biomass  valorisation, preparation and degradation of heterogeneous catalysts, non-conventional activation in catalysis, etc.

To do so, I rely mainly on DFT and on the computation of the reaction profiles (stability of intermediates and transition states) and on continuum and micro-solvation models of the water solvent. To reach a full description of the liquid water, molecular mechanics and rare events methods (metadynamics) are currently my favorite tools.