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Critical analysis and extension of the Hirshfeld atoms in molecules
ArticleAbstract: The computational approach to the Hirshfeld [Theor. Chim. Acta 44, 129 (1977)] atom in a molecule isPalabras claves:Autores:Ayers P.W., Bultinck P., Ramón Carbö-D̈orca, Van Alsenoy C.Fuentes:scopusSix questions on topology in theoretical chemistry
ArticleAbstract: The paper collects the answers of the authors to the following questions:. •What is the significancePalabras claves:Chemical concepts, Methodology, Observables, Topological methodsAutores:Ayers P.W., Boyd R.J., Bultinck P., Caffarel M., Causá M., Cioslowski J., Contreras-Garcia J., Cooper D.L., Coppens P., Gatti C., Grabowsky S., Lazzeretti P., Macchi P., Martín Pendás Á., Popelier P.L.A., Ramón Carbö-D̈orca, Ruedenberg K., Rzepa H., Savin A., Sax A., Schwarz W.H.E., Shahbazian S., Silvi B., Solà M., Tsirelson V.Fuentes:scopusThe Fukui matrix: A simple approach to the analysis of the Fukui function and its positive character
ArticleAbstract: The Fukui matrix is introduced as the derivative of the one-electron reduced density matrix with resPalabras claves:Autores:Ayers P.W., Bultinck P., Clarisse D., Ramón Carbö-D̈orcaFuentes:scopus