Toward deformation densities for intramolecular interactions without radical reference states using the fragment, atom, localized, delocalized, and interatomic (FALDI) charge density decomposition scheme.

de Lange, Jurgens Hendrik; Cukrowski, Ignacy

de Lange, Jurgens Hendrik; Cukrowski, Ignacy.

Afiliação

de Lange JH; Department of Chemistry, Faculty of Natural and Agricultural Sciences, University of Pretoria, Lynnwood Road, Hatfield, Pretoria, 0002, South Africa.
Cukrowski I; Department of Chemistry, Faculty of Natural and Agricultural Sciences, University of Pretoria, Lynnwood Road, Hatfield, Pretoria, 0002, South Africa.

J Comput Chem ; 38(13): 981-997, 2017 05 15.

Article em En | MEDLINE | ID: mdl-28253426

Palavras-chave

and interatomic; atom; computational chemistry; deformation density; delocalized; domain averaged Fermi hole; fragment; intramolecular interactions; localized

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Texto completo: 1 Coleções: 01-internacional Base de dados: MEDLINE Idioma: En Revista: J Comput Chem Assunto da revista: QUIMICA Ano de publicação: 2017 Tipo de documento: Article País de afiliação: África do Sul

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