Skip to content. | Skip to navigation

Personal tools


UMR 5182

  • Logo Udl
You are here: Home / Research / Axes / Theoretical Chemistry

Theoretical Chemistry

The team in a nutshell

The team is a pure THEORY and MODELISATION group spanning different lenght scales from atomic-scale, nano-scale to meso-scale. It is animated by Elise Dumont and Carine Michel.


The main research field of the Theo axis is the theoretical modelling of the reactivity and kinetics of molecules, biomolecules, surfaces and materials. The method development effort ranges from electronic spectroscopy, hybrid QM/MM methods, exploration of reaction pathways, and simplified Hamiltonian or correlations for the fast exploration of reactivity and dynamics. The applications cover the fields of reactivity in organic, organometallic, surface, bio and photobio chemistry. One original characteristic of our group is to intimately combine reactivity exploration with explicit simulations of spectroscopic characterization. This is the case for catalysis and surface chemistry (vibrational spectroscopy, NMR), but also for photobiochemistry with innovative modelling of bidimensional electronic spectroscopy. This enables a strong link between our models and experiments.

The main employed atomistic methods are state of the art quantum chemistry methods using codes based mainly on Density Functional Theory (VASP, CRYSTAL, Gaussian, ADF, CP2K, Terachem, etc.) and wavefunction-based quantum chemistry codes  (MOLCAS). Molecular dynamics codes (Lammps, Amber, NAMD) are also daily used.  

The list of our publications can be browsed here.