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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:scopusQuality of approximate electron densities and internal consistency of molecular alignment algorithms in molecular quantum similarity
ArticleAbstract: The calculation of molecular quantum similarity measures using the molecular electron density requirPalabras claves:Autores:Bultinck P., Ramón Carbö-D̈orca, Van Alsenoy C.Fuentes:scopus