The Theoretical Chemistry Laboratory develops expertise in theoretical and quantum chemistry.

Research focuses on the development and application of methods for evaluating and interpreting the properties responsible for optical and electrical phenomena in molecules, supramolecular assemblies, polymers and molecular crystals. A majority of these studies are integrated into multidisciplinary research projects aimed at designing new materials with outstanding properties.

Research areas

The LCT's main areas of research concern:

  • the development and application of quantum chemical methods to predict and interpret the linear and non-linear optical properties of molecules, polymers and supramolecular assemblies,
  • the development and application of quantum chemical methods to predict and interpret the properties of open-layer systems (radicals, diradicals, multiradicals), in particular optical properties,
  • the development and application of quantum chemical methods to simulate and interpret vibrational spectra (VROA, SFG, hyper-Raman, resonant Raman, Raman, VCD, IETS) - see also the DrawSuite apps,
  • the determination of linear and non-linear optical responses of molecular crystals using approaches combining ab initio calculations and electrostatic interactions,
  • the use of quantum chemistry to characterize the structural, reactional, optical, electronic and magnetic properties of polymer chains,
  • the development of theoretical methods for predicting and understanding molecular properties associated with chirality.

Composition of the research team

Promoters (PIs)

Benoît CHAMPAGNE and Vincent LIÉGEOIS are also affiliated with the Institut NISM (Pôle HPC-MM).