The Theoretical Chemistry group develops powerful chemical theories and methods that enable prediction and rational design of target molecules, nanostructures, and materials as well as new, more efficient chemical processes toward these compounds, based on quantum mechanics and computer simulations.
We cover in essence all areas of molecular chemistry, ranging from elementary physical chemistry, via organic and inorganic chemistry, to biological and medicinal chemistry. An essential part of these efforts is theory-driven experimentation, the application of our theories and models in cooperation with experimental groups to initiate and guide new developments in experimental chemistry.
The research program of this group comprises four main directions that are intimately connected and reinforce each other:
- Structure and Chemical Bonding in Kohn-Sham Density Functional Theory (DFT) with topic such as hypervalence and aromaticity
- Theoretical Biochemistry and multi-level QM/MM methods
- Elementary Chemical Reactions
- Fragment-oriented Design of Catalysts
At present, we attempt, among others, to make the step from understanding to rationally designing chemical reactions and catalysts in various areas of theoretical organic, inorganic and biological chemistry.