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

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, b...

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Detalles Bibliográficos
Autores principales: Reilly, Anthony M., Tkatchenko, Alexandre
Formato: Online Artículo Texto
Lenguaje:English
Publicado: Royal Society of Chemistry 2015
Materias:
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC5514477/
https://www.ncbi.nlm.nih.gov/pubmed/28757994
http://dx.doi.org/10.1039/c5sc00410a
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author Reilly, Anthony M.
Tkatchenko, Alexandre
author_facet Reilly, Anthony M.
Tkatchenko, Alexandre
author_sort Reilly, Anthony M.
collection PubMed
description 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.
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spelling pubmed-55144772017-07-28 van der Waals dispersion interactions in molecular materials: beyond pairwise additivity Reilly, Anthony M. Tkatchenko, Alexandre Chem Sci Chemistry 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. Royal Society of Chemistry 2015-06-01 2015-03-30 /pmc/articles/PMC5514477/ /pubmed/28757994 http://dx.doi.org/10.1039/c5sc00410a Text en This journal is © The Royal Society of Chemistry 2015 http://creativecommons.org/licenses/by/3.0/ This is an Open Access article distributed under the terms of the Creative Commons Attribution 3.0 Unported License (http://creativecommons.org/licenses/by/3.0/) which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited.
spellingShingle Chemistry
Reilly, Anthony M.
Tkatchenko, Alexandre
van der Waals dispersion interactions in molecular materials: beyond pairwise additivity
title van der Waals dispersion interactions in molecular materials: beyond pairwise additivity
title_full van der Waals dispersion interactions in molecular materials: beyond pairwise additivity
title_fullStr van der Waals dispersion interactions in molecular materials: beyond pairwise additivity
title_full_unstemmed van der Waals dispersion interactions in molecular materials: beyond pairwise additivity
title_short van der Waals dispersion interactions in molecular materials: beyond pairwise additivity
title_sort van der waals dispersion interactions in molecular materials: beyond pairwise additivity
topic Chemistry
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC5514477/
https://www.ncbi.nlm.nih.gov/pubmed/28757994
http://dx.doi.org/10.1039/c5sc00410a
work_keys_str_mv AT reillyanthonym vanderwaalsdispersioninteractionsinmolecularmaterialsbeyondpairwiseadditivity
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