Mathieu’s research activities are divided in two main axis:
Ab-initio and semi-classical calculations are perfomed to investigate electronic structure, molecular structure and charge transport in organic crystals, polymers, and in bulk-heterojunction systems. This approach has been used to clarify the nature of the electronic structure, the geminate pair energetics and dipoles at the pentacene/C60 interface, as archetype for an interface between a donor molecule and a fullerene electron acceptor.
Self-assembly in solution and on surface
Thanks to molecular mechanics (MM) and molecular dynamics (MD) we are able to study the self-assembly of functionnalized molecules on surface and in solution. We focused on the influence of the solvent on the organization and on the transfer of chirality from a single molecule to the nanoscale. The geometries obtained with molecular mechanics can then be used to simulate spectras (UV, CD, …) with TD-DFT.