Intermolecular Interactions And Homogeneous Catalysis

Giovanni Bistoni has accepted the call to the University of Perugia, Italy and has been Assistant Professor there since 2022. A link to his current research as well as documentation of the group's activities at the Max-Planck-Institut für Kohlenforschung (as of 2021) can be found in the following.

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.

Research Topics:

Complex Chemical Reactions in Homogeneous Catalysis

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.

On the application side, our research interests include organo- and organometallic catalysis, with emphasis on reactions for C-C bond formation and C-H bond activation. We combine a detailed mechanistic understanding with an in-depth analysis of the underlying interactions, with the final aim of aiding in the development of designing principles for catalysts with well-defined bonding features and reactivity.

Intermolecular interactions

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.

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