Laboratory of Theoretical Chemistry (LTC)

The Laboratory of Theoretical Chemistry develops an expertise in theoretical and quantum chemistry. The research axes are centered on the development and application of methods to evaluate and interpret the properties responsible for optical and electrical phenomena in molecules, supramolecular assemblies, polymers, and molecular crystals. Many of these investigations are integrated into multidisciplinary research projects aiming at designing new materials with outstanding properties

Presentation

The Laboratory of Theoretical Chemistry develops an expertise in theoretical and quantum chemistry. The research axes are centered on the development and application of methods to evaluate and interpret the properties responsible for optical and electrical phenomena in molecules, supramolecular assemblies, polymers, and molecular crystals. Many of these investigations are integrated into multidisciplinary research projects aiming at designing new materials with outstanding properties.

Research Axes

The main research axes involve:
  • The development and application of quantum chemistry methods to predict and interpret linear and nonlinear optical properties of molecules, polymers, and supramolecular assemblies,
  • The development and application of quantum chemistry methods to simulate and interpret vibrational spectra (VROA, SFG, hyper-Raman, Raman, resonant Raman, VCD, IETS),
  • The development and application of quantum chemistry methods to predict and interpret the properties of open-shell systems (radicals, diradicals, multiradicals), in particular their optical properties,
  • The determination of linear (including thermo- and photo-chromism) and nonlinear optical properties of molecular crystals by using multiscale methods combining ab initio calculations and electrostatic interactions schemes,
  • Applying quantum chemistry methods to characterize structural, reactivity, optical, electronic, and magnetic properties of polymer chains,
  • Elaborating theoretical methods to predict and understand molecular properties based on chirality.

Lab Activities

29 January 2016: [Nonlinear optics: when theory meets experiment]

10-13 September 2014: [16th ESCMQC - Houffalize]

21-23 November 2013:

The "march" meeting: A Symposium in honor of Norman march

May 2012: [St Céré seminar]