Reference : van der Waals dispersion interactions in molecular materials: beyond pairwise additivity
Scientific journals : Article
Physical, chemical, mathematical & earth Sciences : Chemistry
http://hdl.handle.net/10993/24983
van der Waals dispersion interactions in molecular materials: beyond pairwise additivity
English
Reilly, Anthony M. [The Cambridge Crystallographic Data Centre, 12 Union Road, Cambridge, CB2 1EZ, UK > > > ; Fritz-Haber-Institut der Max-Planck-Gesellschaft , Faradayweg 4-6, Berlin 14195, Germany]
Tkatchenko, Alexandre mailto [Fritz-Haber-Institut der Max-Planck-Gesellschaft , Faradayweg 4-6, Berlin 14195, Germany]
2015
Chemical Science
Royal Society of Chemistry
6
6
3289-3301
Yes
International
2041-6520
THOMAS GRAHAM HOUSE, SCIENCE PARK, MILTON RD, CAMBRIDGE CB4 0WF, CAMBS ENGLAND
[en] van der Waals (vdW) dispersion interactions are a key ingredient in the structure, stability, and response properties of many molecular materials and essential for us to be able to understand and design novel intricate molecular systems. Pairwise-additive models of vdW interactions are ubiquitous, but neglect their true quantum-mechanical many-body nature. In this perspective we focus on recent developments and applications of methods that can capture collective and many-body effects in vdW interactions. Highlighting a number of recent studies in this area, we demonstrate both the need for and usefulness of explicit many-body treatments for obtaining qualitative and quantitative accuracy for modelling molecular materials, with applications presented for small-molecule dimers, supramolecular host-guest complexes, and finally stability and polymorphism in molecular crystals.
http://hdl.handle.net/10993/24983
10.1039/c5sc00410a

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