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Six questions on topology in theoretical chemistry

TitleSix questions on topology in theoretical chemistry
Publication TypeJournal Article
Year of Publication2015
AuthorsAyers, PL, Boyd, RJ, Bultinck, P, Caffarel, M, Carbo-Dorca, R, Causa, M, Cioslowski, J, Contreras-Garcia, J, Cooper, DL, Coppens, P, Gatti, C, Grabowsky, S, Lazzeretti, P, Macchi, P, Pendas, AM, Popelier, PLA, Ruedenberg, K, Rzepa, H, Savin, A, Sax, A, Schwarz, WHE, Shahbazian, S, Silvi, B, Sola, M, Tsirelson, V
JournalComputational and Theoretical Chemistry
Volume1053
Pagination2-16
Date Published02
Type of ArticleArticle
ISBN Number2210-271X
Accession NumberWOS:000349591600002
Keywordsatomic properties, charge-density, Chemical concepts, chemical-bond, critical-point, distributions, electron localization function, group electronegativities, he-at-adamantane, methodology, molecules, Observables, Topological methods, x-ray
Abstract

What is the significance of topological approach? Can new chemical concepts be found by a topological approach? What is the status of a chemical concept within a topological approach? Should topological approaches provide measurable quantities? Is it possible to predict the outcome of a topological approach without performing a calculation on a computer? What are new domains for which topological approaches would be useful? (C) 2014 Elsevier B.V. All rights reserved.

DOI10.1016/j.comptc.2014.09.028
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Chemical Physics