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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

 

Giovanni Bistoni

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

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 
R Ghafarian Shirazi, F Neese, DA Pantazis, G Bistoni; The Journal of Physical Chemistry A 123 (24), 5081-5090, 2019

 

London dispersion effects in the coordination and activation of alkanes in σ-complexes: a local energy decomposition study 
Q Lu, F Neese, G Bistoni; Physical Chemistry Chemical Physics 21 (22), 11569-11577, 2019

 

Local Energy Decomposition of Open-Shell Molecular Systems in the Domain-Based Local Pair Natural Orbital Coupled Cluster Framework 
A Altun, M Saitow, F Neese, G Bistoni; Journal of chemical theory and computation, 2019

 

Effect of Electron Correlation on Intermolecular Interactions: A Pair Natural Orbitals Coupled Cluster Based Local Energy Decomposition Study 
A Altun, F Neese, G Bistoni; Journal of chemical theory and computation 15 (1), 215-228, 2019

 

Local energy decomposition analysis of hydrogen-bonded dimers within a domain-based pair natural orbital coupled cluster study 
A Altun, F Neese, G Bistoni; Beilstein journal of organic chemistry 14 (1), 919-929, 2018

 

Formation of agostic structures driven by London dispersion 
Q Lu, F Neese, G Bistoni; Angewandte Chemie International Edition 57 (17), 4760-4764, 2018

 

Understanding the role of dispersion in Frustrated Lewis Pairs and classical Lewis adducts: a Domain Based Local Pair Natural Orbital Coupled Cluster study 
G Bistoni, AA Alexander, F Neese; Chemistry-A European Journal,23, 865, 2017

 

Decomposition of Intermolecular Interaction Energies within the Local Pair Natural Orbital Coupled Cluster framework 
WB Schneider, G Bistoni, M Sparta, M Saitow, C Riplinger, AA Auer, F Neese; Journal of Chemical Theory and Computation 12, 10, 4778-4792, 2016

   

 

Complex chemical reactions in homogenous catalysis

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; Journal of the American Chemical Society 140 (40), 12671-12676, 2018

 

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; Journal of chemical theory and computation 14 (7), 3524-3531, 2018

 

 

   
 

 

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  • Dr. Ahmet Altun

    Dr. Altun, Ahmet

    +49(0)208/306-2162

    ahmet.altun((atsign))kofo.mpg.de

     

  • Dr. Giovanni Bistoni

    Dr. Bistoni, Giovanni

    +49 (0)208 306 - 2183

    giovanni.bistoni((atsign))kofo.mpg.de

    to publications

  • Dr. Quing Lu

    Dr. Lu, Quing

    PostDoc 01.04.2017 - 31.03.2019

     

  • Dr. Diana Isabel Yepes Tejada

    Dr. Yepes Tejada, Diana Isabel

    +49 (0)208 306 - 2161

    yepestejada((atsign))kofo.mpg.de