Mostrando 3 resultados de: 3
Filtros aplicados
Subtipo de publicación
Article(3)
Publisher
Journal of Computational Chemistry(1)
Journal of Computer-Aided Molecular Design(1)
Journal of Mathematical Chemistry(1)
Área temáticas
Química física(3)
Química analítica(2)
Química orgánica(2)
Mecánica de fluidos(1)
Química inorgánica(1)
Área de conocimiento
Química teórica(3)
Objetivos de Desarrollo Sostenible
ODS 9: Industria, innovación e infraestructura(3)
ODS 12: Producción y consumo responsables(2)
ODS 3: Salud y bienestar(2)
ODS 17: Alianzas para lograr los objetivos(1)
ODS 4: Educación de calidad(1)
Origen
scopus(3)
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:scopusQuantum molecular similarity measures (QMSM) as a natural way leading towards a theoretical foundation of quantitative structure-properties relationships (QSPR)
ArticleAbstract: Quantum molecular similarity measures (QMSM) are succinctly described and justified as a tool to obtPalabras claves:Autores:Amat L., Besalu E., Fradera X., Ramón Carbö-D̈orcaFuentes:scopusMolecular basis of quantitative structure-properties relationships (QSPR): A quantum similarity approach
ArticleAbstract: Since the dawn of quantitative structure-properties relationships (QSPR), empirical parameters relatPalabras claves:Log P, Molecular quantum similarity measures, Quantitative structure- properties relationships (QSPR), Substituent effectAutores:Amat L., Ponec R., Ramón Carbö-D̈orcaFuentes:scopus