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.
Full list of publications on scholar.google.it/citations
Dr. Giovanni Bistoni
- since 2018
- Group Leader at the Max-Planck-Institut für Kohlenforschung
- 2017
- Group Leader at the Max-Planck Institute for Chemical Energy Conversion
- 2016-2017
- Postdoc at the MPI für Chemische Energiekonversion
- 2012-2015
- Phd (Chemistry) at the University of Perugia, Italy
- 2012
- M. sc (Theoretical Chemistry) at the University of Groningen, The Netherlands
- 2012
- M. sc (Theoretical Chemistry) at the University of Perugia, Italy
Research Topics
- Intermolecular Interactions
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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.
Related Selected publications
Physical Nature of Differential Spin-State Stabilization of Carbenes by Hydrogen and Halogen Bonding: A Domain-Based Pair Natural Orbital Coupled Cluster Study
London dispersion effects in the coordination and activation of alkanes in σ-complexes: a local energy decomposition study
Local Energy Decomposition of Open-Shell Molecular Systems in the Domain-Based Local Pair Natural Orbital Coupled Cluster Framework
Effect of Electron Correlation on Intermolecular Interactions: A Pair Natural Orbitals Coupled Cluster Based Local Energy Decomposition Study
Local energy decomposition analysis of hydrogen-bonded dimers within a domain-based pair natural orbital coupled cluster study
Formation of agostic structures driven by London dispersion
Understanding the role of dispersion in Frustrated Lewis Pairs and classical Lewis adducts: a Domain Based Local Pair Natural Orbital Coupled Cluster study
Decomposition of Intermolecular Interaction Energies within the Local Pair Natural Orbital Coupled Cluster framework
- Complex chemical reactions in homogenous catalysis
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Complex chemical reactions in homogenous 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.
Related Selected publications
Scalable and Highly Diastereo-and Enantioselective Catalytic Diels–Alder Reaction of α, β-Unsaturated Methyl Esters
T Gatzenmeier, M Turberg, D Yepes, Y Xie, F Neese, G Bistoni, B List;Toward accurate QM/MM reaction barriers with large QM regions using domain based pair natural orbital coupled cluster theory
G Bistoni, I Polyak, M Sparta, W Thiel, F Neese;
Staff
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Dr. Altun, Ahmet
+49(0)208/306-2162
ahmet.altun((atsign))kofo.mpg.de
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Dr. Bistoni, Giovanni
+49 (0)208 306 - 2183
giovanni.bistoni((atsign))kofo.mpg.de
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Harden, Ingolf
+49(0)208/306-2161
iharden((atsign))kofo.mpg.de
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Dr. Lu, Quing
PostDoc 01.04.2017 - 31.03.2019
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Dr. Yepes Tejada, Diana Isabel
PostDoc bis 31.12.2019
