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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:scopusCritical thoughts on computing atom condensed Fukui functions
ArticleAbstract: Different procedures to obtain atom condensed Fukui functions are described. It is shown how the resPalabras claves:Autores:Ayers P.W., Bultinck P., Fias S., Ramón Carbö-D̈orca, Van Alsenoy C.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