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All valence electron wavefunctions and electrostatic molecular potentials under zero differential overlap approximation
ArticleAbstract: The zero differential overlap approach is proposed for the evaluation of electrostatic molecular potPalabras claves:Autores:Caballol R., Gallifa R., Martín M., Ramón Carbö-D̈orcaFuentes:scopusGround and first excited states electrostatic molecular potentials of ketene and diazomethane
ArticleAbstract: INDO wavefunctions for 1A1, 1A″ and 3A″ states of ketene and diazomethane, obtained with a RHF technPalabras claves:Autores:Caballol R., Martín M., Ramón Carbö-D̈orcaFuentes:scopusElectrostatic molecular potential as a static index in the study of aromatic substitutions
ArticleAbstract: Electrostatic potential maps of azulene, indole and benzofuran are discussed. Theoretical results onPalabras claves:Autores:Bertrán J., Martín M., Ramón Carbö-D̈orca, Silla E.Fuentes:scopusEmpirical quantum chemical approach to structure-gas chromatographic retention index relationships. I. Sterol acetates
ArticleAbstract: It has been found possible to correlate chromatographic retention parameters directly with molecularPalabras claves:Autores:Fernandez E., Firpo G., Gassiot M., Martín M., Ramón Carbö-D̈orcaFuentes:scopusEmpirical quantum chemical approach to structure-gas chromatographic retention index relationships. II. Cyclohexane derivatives
ArticleAbstract: It has been found possible to correlate chromatographic retention parameters with molecular electronPalabras claves:Autores:Albaigés J., Firpo G., Gassiot M., Guardino X., Martín M., Ramón Carbö-D̈orcaFuentes:scopus