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Organisation

Center of Molecular and Materials Modelling

Research Group

Lifecycle:1 Jan 1990 →  31 Dec 2018
Organisation profile:

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.  

Keywords:AB INITIO & MANY-BODY CALCULATIONS, ATOMIC AND MOLECULAR CLUSTERS, CONFORMATIONAL ANALYSIS, CONJUGATED MOLECULES & POLYMERS, DENSITY FUNCTIONAL THEORY, ELECTRONIC PROPERTIES, FORCE FIELD CALCULATIONS, REACTION MECHANISMS, SPECTROSCOPY, THERMOCHEMISTRY
Disciplines:Physical chemistry, Theoretical and computational chemistry, Other chemical sciences