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Article(4)
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Computational and Theoretical Chemistry(1)
Journal of Computational Chemistry(1)
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Optimización matemática(2)
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scopus(4)
Nine questions on energy decomposition analysis
ArticleAbstract: The paper collects the answers of the authors to the following questions: Is the lack of precision iPalabras claves:chemical bonding, energy decomposition analysis, interaction energy, partitioning, status of the methodsAutores:Andrés J., Ayers P.W., Boto R.A., Chermette H., Cioslowski J., Contreras-Garcia J., Cooper D.L., Frenking G., Gatti C., Heidar-Zadeh F., Joubert L., Martín Pendás Á., Matito E., Mayer I., Misquitta A.J., Mo Y., Pilmé J., Popelier P.L.A., Rahm M., Ramón Carbö-D̈orca, Ramos-Cordoba E., Salvador P., Schwarz W.H.E., Shahbazian S., Silvi B., Solà M., Szalewicz K., Tognetti V., Weinhold F., Zins É.L.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:scopusThe relationship between the eigenvalues and eigenvectors of a similarity matrix and its associated Carbó index matrix
ArticleAbstract: The eigenvalues and eigenvectors of a quantum similarity matrix are also generalized eigenvalues andPalabras claves:Carbó index, Generalized eigenvalue problem, Quantum SimilarityAutores:Ayers P.W., Ramón Carbö-D̈orcaFuentes:scopus