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Issue 6, 2015
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van der Waals dispersion interactions in molecular materials: beyond pairwise additivity

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Abstract

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.

Graphical abstract: van der Waals dispersion interactions in molecular materials: beyond pairwise additivity

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Publication details

The article was received on 03 Feb 2015, accepted on 29 Mar 2015 and first published on 30 Mar 2015


Article type: Perspective
DOI: 10.1039/C5SC00410A
Citation: Chem. Sci., 2015,6, 3289-3301
  • Open access: Creative Commons BY license
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    van der Waals dispersion interactions in molecular materials: beyond pairwise additivity

    A. M. Reilly and A. Tkatchenko, Chem. Sci., 2015, 6, 3289
    DOI: 10.1039/C5SC00410A

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