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Use of promolecular ASA density functions as a general algorithm to obtain starting MO in SCF calculations
ArticleAbstract: Atomic shell approximation (ASA) constitutes a way to fit first-order density functions to a linearPalabras claves:ASA, density function, LCAO MO, PASA, SCFAutores:Amat L., Ramón Carbö-D̈orcaFuentes:scopusQuantum similarity QSAR: Study of inhibitors binding to thrombin, trypsin, and factor Xa, including a comparison with CoMFA and CoMSIA methods
ArticleAbstract: Descriptors derived from molecular quantum similarity (MQS) theory were used to construct three-dimePalabras claves:Autores:Amat L., Ramón Carbö-D̈orca, Robert D.Fuentes:scopus