Research in the theoretical chemistry group

The research interests of the ENS theoretical chemistry group include:

  • Chemical reaction dynamics and processes in solution, in biomolecules and at interfaces
  • Vibrational, rotational, electronic energy flow in condensed phases
  • Theory and simulation of nonlinear vibrational spectroscopies, including nuclear quantum effects
  • Renewable energy, environmental and astrobiological reactions and processes
  • Reactivity and thermodynamic properties in confinement and in extreme conditions
  • Surface chemistry of metals and two-dimensional materials
  • Method developments for molecular-level chemistry in solution, at interfaces and in biomolecules, including artificial intelligence and drug design