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Intermolecular Interactions And Homogeneous Catalysis

In unserer Gruppe kombinieren wir modernste quantenmechanische Methoden zur Berechnung genauer Energien und Elektronendichten mit Werkzeugen, die eine Zersetzung in additive chemische Komponenten ermöglichen, mit dem Ziel, zu einem einheitlichen Verständnis intermolekularer Wechselwirkungen beizutragen. Unser Interesse reicht von kleinen Modellsystemen, die für das Verständnis der Grundprinzipien der Interaktion wichtig sind, bis hin zu großen und komplexen Molekülen mit praktischem Interesse an Katalyse und Biologie.

 

Full list of publications on scholar.google.it/citations

Giovanni Bistoni

Dr. Giovanni Bistoni

2018
Gruppenleiter am Max-Planck-Institut für Kohlenforschung
2017
Gruppenleiter am MPI für Chemische Energiekonversion
2016-2017
Postdoc am MPI für Chemische Energiekonversion
2012-2016
Ph.D. (Chemie) an der University of Perugia, Italien
2012
M. Sc. (theoretische Chemie) an der Univeristy of Groningen, Niederlande
2012
M. Sc. (theoretische Chemie) an der Univeristy of Perigia, Italien
 

Forschungsthemen

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

    zu den Publikationen

  • 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