Theoretical chemistry

The ENS theoretical chemistry group develops an integrated approach of modern theoretical chemistry to describe and understand chemical reactivity and chemical processes in complex environments and on multiple length- and time-scales. Its members combine a broad range of methodologies, including statistical mechanics, quantum chemistry, thermodynamics, analytical theory and numerical simulations, e.g. with molecular dynamics, Monte Carlo and continuum descriptions. Its activities include both theoretical and methodological developments in very close connection with state-of-the-art experiments, often through common projects. These approaches are applied to investigate systems ranging from materials to biomolecules and geological fluids, and address many of the great challenges of chemistry, including energy, environment, green chemistry, and pharmaceutical chemistry.

Latest news of the theoretical chemistry group


Structure and chemistry of graphene oxide in liquid water from first principles
Spontaneous liquid water dissociation on hybridised boron nitride and graphene atomic layers from ab initio molecular dynamics simulations
Protein Preferential Solvation in Water:Glycerol Mixtures
Attosecond pulse shaping using a seeded free-electron laser
On-Surface Synthesis of Nonmetal Porphyrins