The study of chemical properties of molecular complexes in solution or at interfaces cannot ignore the quantum nature of electrons. Ab initio molecular dynamics (e.g., of the Car-Parrinello type) must then supersedes classical simulations. Examples of our contributions in this field are the development of pseudopotentials associated with a plane waves basis set and the calculation of free-energy profiles.
• Laser-matter interaction › Physical Chemistry Synthesis and characterization of nano-objects › Supramolecular, structural and coordination chemistry
• Service des Photons Atomes et Molécules
• Theory