Research in this area focuses on solving problems in chemistry using computational methods. Theoretical and computational studies include modeling and predicting the properites of molecular systems, from small organic and inorganic compounds to transition metal complexes and biological systems, with a special focus given to multiscale modeling. Techniques employed include quantum mechanical methods (HF and DFT), semiempirical methods, molecular dynamics, docking, chemometry. Research topics studied include methodological development, mechanisms of chemical reactions, spectroscopic properties of molecules, magnetism, vibronic coupling, spin-states, SAR studies, conformational analysis, interactions of π-systems, ligand-receptor interactions, homology modeling, pharmacophore modeling, and computer-aided design of materials and bioactive compounds.
Molecular modeling research is multidisciplinary and closely connected with other research areas of the Department. In addition to collaborations within the Department, we pursue international and national cooperation. Our international research partners include:
- University of Fribourg, Switzerland
- University of Cantabria, Santander, Spain
- University of Girona, Spain
- University Joseph Fourier Grenoble, France
- Aix Marseille University, France
- J. Heyrovský Institute of Physical Chemistry, The Czech Academy of Sciences, Czech Republic