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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 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:scopusUsing molecular quantum similarity measures as descriptors in quantitative structure-toxicity relationships.
ArticleAbstract: In this paper molecular quantum similarity measures (MQSM) are used to describe molecular toxicity aPalabras claves:Autores:Amat L., Gironés X., Ramón Carbö-D̈orcaFuentes:scopusSimple linear QSAR models based on quantum similarity measures
ArticleAbstract: A novel QSAR approach based on quantum similarity measures was developed and tested in this paper. TPalabras claves:Autores:Amat L., Ponec R., Ramón Carbö-D̈orcaFuentes:scopusQuantum similarity approach to LFER: Substituent and solvent effects on the acidities of carboxylic acids
ArticleAbstract: Quantum similarity measures were used to estimate dissociation constants for acid-base equilibria. IPalabras claves:Acid dissociation constant, Atomic shell approximation, LFER, Molecular quantum similarity measures, Promolecular densitiesAutores:Amat L., Ponec R., Ramón Carbö-D̈orcaFuentes:scopusQuantum similarity approach to the characterization of molecular chirality
ArticleAbstract: In this paper we report the application of quantum similarity measures as a new means of quantitativPalabras claves:Chirality measures, Molecular shape analysis, QShAR, Quantum holography, Quantum similarity measuresAutores:Amat L., Mezey P., Ponec R., Ramón Carbö-D̈orcaFuentes:scopusThree-dimensional quantitative structure - Activity relationships from tuned molecular quantum similarity measures: Pbkp_rediction of the corticosteroid-binding globulin binding affinity for a steroid family
ArticleAbstract: Pbkp_redictive models based on tuned molecular quantum similarity measures and their application toPalabras claves:Autores:Amat L., Ramón Carbö-D̈orca, Robert D.Fuentes:scopus