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Classification of reaction pathways via momentum-space and quantum molecular similarity measures
ArticleAbstract: For four rearrangement reactions, we evaluate (i) values of the moments of momentum <pn>(-2 ≤ n ≤ +1Palabras claves:Autores:Allan N.L., Amat L., Cooper D.L., Ramón Carbö-D̈orcaFuentes: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:scopusStructure-property relationships and momentum space quantities: Hammett σ-constants
ArticleAbstract: Correlations are established between Hammett a constants and momentum-space expectation values (<p2>Palabras claves:Autores:Allan N.L., Amat L., Cooper D.L., Ponec R., Ramón Carbö-D̈orcaFuentes:scopus