Intermolecular Interactions And Homogeneous Catalysis
In our group we combine state-of-the-art quantum mechanical methods for the calculation of accurate energies and electron densities with tools that allow for their decomposition into additive chemical meaningful components, with the final aim of contributing to a unified understanding of intermolecular interactions. Our interest ranges from small model systems of importance for gaining understanding of the basic principles of the interaction to large and complex molecules with practical interest in catalysis and biology.
We develop and apply computational protocols for the modelling of chemical reactions in homogeneous catalysis that are challenging for current mainstream computational strategies. We combine local coupled cluster-based techniques for electronic structure calculations with explicit and implicit solvation models and advanced conformational sampling techniques....
Our group works on the development on novel computational tools for the analysis and quantification of intermolecular interactions and their applications in organometallic chemistry, organocatalysis, protein-ligand interactions and drug design....