Cargando…
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...
Autores principales: | , |
---|---|
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 |
_version_ | 1783250845519839232 |
---|---|
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. |
format | Online Article Text |
id | pubmed-5514477 |
institution | National Center for Biotechnology Information |
language | English |
publishDate | 2015 |
publisher | Royal Society of Chemistry |
record_format | MEDLINE/PubMed |
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 AT tkatchenkoalexandre vanderwaalsdispersioninteractionsinmolecularmaterialsbeyondpairwiseadditivity |