Organisation
Center of Molecular and Materials Modelling
Research Group
Research activities in the group of "Theoretical Chemistry and Molecular Modelling" aim at linking domains of relevance in physical chemistry, chemical physics, and material research, such as:
- polymer physics and surfaces;
- electron structure theory of neutral and ionized molecules (anions, cations), clusters or radicals;
- advanced ionization spectroscopy (photoelectron spectroscopies [XPS, UPS, Synchrotron], Electron Momentum Spectroscopy, Penning Ionization Electron Spectroscopy);
- Advanced Many-Body Quantum Mechanics (Propagator and Dyson orbital theories, multi-reference theories) and quantum chemical calculations within chemical accuracy (1 kcal/mol) excited states;
- dynamics of complex molecular systems (catenanes, clusters of fullerenes, polymers);
- conformational analysis, with focus upon relationships between the molecular and electronic structures;
- electronic and structural properties of carbon or boron-nitrogen clusters, or boranes;
- reaction mechanisms for the conversion of sulfoxide, sulfone or xanthate precursor chains into conjugated polymers;
- orbital imaging techniques in momentum space;
- nucleation of organic semi-conductors on inert surfaces;
- ring currents and criteria of aromaticity in polycyclic aromatic hydrocarbons.
The employed methods comprise molecular mechanics, molecular dynamics, semi-empirical techniques, Density Functional Theory and advanced post-Hartree-Fock (many-body) quantum mechanical theories, as well as statistical thermodynamics.