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Fitted electronic density functions from H to Rn for use in quantum similarity measures: cis-diaittmine-dichloroplatinum(II) complex as an application example
ArticleAbstract: A consistent set of fitted electronic density functions was generated for the elements from hydrogenPalabras claves:Atomic shell approximation (ASA), cis-diamminedichloroplatinum, Elementary Jacobi rotations (EJR), Promolecular density functions, Quantum similarity measures (QSM)Autores:Amat L., Ramón Carbö-D̈orcaFuentes:scopusMolecular quantum similarity measures as an alternative to log P values in QSAR studies
ArticleAbstract: A new molecular descriptor of hydrophobicity based on molecular quantum similarity measures (MQSM),Palabras claves:1-octanol/water partition coefficient, Atomic shell approximation, Molecular quantum similarity measures, Promolecular densities, QSARAutores:Amat L., Ponec R., Ramón Carbö-D̈orcaFuentes:scopusToward a global maximization of the molecular similarity function: Superposition of two molecules
ArticleAbstract: A quantum similarity measure between two molecules is normally identified with the maximum value ofPalabras claves:Atomic shell approximation (ASA), Global maximization, Molecular alignments, Molecular quantum similarity measures (MQSM)Autores:Amat L., Constans P., Ramón Carbö-D̈orcaFuentes:scopusQuantum similarity measures under atomic shell approximation: First order density fitting using elementary Jacobi rotations
ArticleAbstract: The elementary Jacobi rotations technique is proposed as a useful tool to obtain fitted electronic dPalabras claves:Atomic shell approximation, Carbó index, Elementary Jacobi rotations, Promolecular densities, Quadratic error integral function, Quantum similarity measuresAutores:Amat L., Ramón Carbö-D̈orcaFuentes:scopus