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
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 |
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 |
|
Toward accurate QM/MM reaction barriers with large QM regions using domain based pair natural orbital coupled cluster theory |
Dr. Altun, Ahmet
+49(0)208/306-2162
ahmet.altun((atsign))kofo.mpg.de
Dr. Bistoni, Giovanni
+49 (0)208 306 - 2183
giovanni.bistoni((atsign))kofo.mpg.de
Dr. Ghosh, Soumen
+49(0)208/306-2164
sghosh((atsign))kofo.mpg.de
Harden, Ingolf
+49(0)208/306-2161
iharden((atsign))kofo.mpg.de
Dr. Lu, Quing
PostDoc 01.04.2017 - 31.03.2019
Dr. Yepes Tejada, Diana Isabel
PostDoc bis 31.12.2019