Project Details
Projekt
Modeling of London Dispersion Interactions in Molecular Chemistry
Applicant
Professor Dr. Stefan Grimme
Subject Area
Theoretical Chemistry: Molecules, Materials, Surfaces
Theoretical Chemistry: Electronic Structure, Dynamics, Simulation
Theoretical Chemistry: Electronic Structure, Dynamics, Simulation
Term
from 2015 to 2022
Project identifier
Deutsche Forschungsgemeinschaft (DFG) - Project number 271251207
The accurate account of London dispersion interactions and their 'chemical' analysis by modern quantum chemical methods are the central themes of this project. Based on our insight and experience with dispersion corrected mean-field (DFT-D/NL) methods we will continue to contribute to gaining a thorough understanding and quantification of London dispersion interactions in molecular systems with projects in the three areas: method development, joint applications with and support of other participants in theoretically difficult or non standard cases. In detail, the following topics will be considered:- automatic generation of conformation ensembles and cluster structures even for large systems by a new, separately developed composite procedure based on a robust and accurate tight-binding quantum chemical method and the new intermolecular force field,- molecular thermochemistry in solution and computation of reaction barriers and mechanisms with an emphasis on dispersion control,- energy decomposition analysis of non-covalent interactions to reveal the importance of dispersion in particular regarding dispersion energy donor (DED) vs. anti-DED (de-stabilising) behavior,- further development of the D4 model including many-body dispersion effects- coupling of the non-local VV10 density functional with excited state quantum chemistry methods and interpretation of experiments involving electronic excitationParticular attention will be paid to the effect of dispersion on the chemical property of interest. With the applied dispersion corrected density functional methods this is technically and conceptually easily possible because the electronic and dispersion energies are assumed to be additive and the correction can easily be switched on/off. In addition the proposed D4 model (in comparison to D3) will allow to investigate the charge dependence of dispersion effects in particular for metallic systems as well as a more accurate consideration of the many-body dispersion energy. The higher accuracy of the new DFT-D4 methods in combination with improved sampling techniques will lead to overall significantly increased reliability of the treatments.
DFG Programme
Priority Programmes
