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scopus(7)
Geometric and electronic similarities between transition structures for electrocyclizations and sigmatropic hydrogen shifts
ArticleAbstract: This paper reports new theoretical evidence that supports previous proposals concerning the similariPalabras claves:Molecular similarity, Multicenter bonding, Pericyclic reactions, Transition statesAutores:Bultinck P., Ponec R., Ramón Carbö-D̈orca, Tantillo D., Van Damme S.Fuentes: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:scopusIdentification of Active Molecular Sites Using Quantum-Self-Similarity Measures
ArticleAbstract: A novel approach to construct theoretical QSAR models is proposed. This technique, based on the systPalabras claves:Autores:Amat L., Besalu E., Ponec R., 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:scopusSimilarity approach to QSAR: Application to antimycobacterial benzoxazines
ArticleAbstract: The antimycobacterial activity in six series of substituted 3-phenyl-2H-benzoxazine-2,4(3H)-dithionePalabras claves:Benzoxazine, Mycobacterium, Quantum molecular similarity, Theoretical QSAR models, TuberculostaticsAutores:Gallegos A., Ponec R., Ramón Carbö-D̈orca, Waisser K.Fuentes: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:scopusStructure-property relationships and momentum space quantities: Hammett σ-constants
ArticleAbstract: Correlations are established between Hammett a constants and momentum-space expectation values (<p2>Palabras claves:Autores:Allan N.L., Amat L., Cooper D.L., Ponec R., Ramón Carbö-D̈orcaFuentes:scopus