Mostrando 10 resultados de: 10
Filtros aplicados
Subtipo de publicación
Article(10)
Publisher
Journal of Computational Chemistry(2)
Enantiomer(1)
International Journal of Quantum Chemistry(1)
Journal of Chemical Information and Computer Sciences(1)
Journal of Computer-Aided Molecular Design(1)
Área de conocimiento
Química teórica(9)
Química orgánica(3)
Ciencia de materiales(1)
Ingeniería química(1)
Mecánica cuántica(1)
Origen
scopus(10)
Chemical Structures from the Analysis of Domain-Averaged Fermi Holes: Multiple Metal - Metal Bonding in Transition Metal Compounds
ArticleAbstract: The recently proposed approach based on the analysis of domain-averaged Fermi holes was applied to tPalabras claves:Chemical bond, Domain averaged Fermi holes, Metal-metal bondingAutores:Ponec R., Ramón Carbö-D̈orca, Yuzhakov G.Fuentes:scopusChemical bonds from the condition of minimal pair fluctuation: Correlated case
ArticleAbstract: A novel approach connecting the intuitive idea of chemical bond with a quantum mechanical descriptioPalabras claves:Autores:Ponec R., Ramón Carbö-D̈orcaFuentes:scopusAromaticity in linear polyacenes: Generalized population analysis and molecular quantum similarity approach
ArticleAbstract: The relative aromaticity of benzenoid rings in the linear polyacenes is investigated using two novelPalabras claves:Aromaticity, density function, Multicenter index, Polyacenes, Quantum SimilarityAutores:Bultinck P., Ponec R., Ramón Carbö-D̈orcaFuentes:scopusGeometric 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 Basis of LFER. Modeling of the Electronic Substituent Effect Using Fragment Quantum Self-Similarity Measures
ArticleAbstract: A new approach allowing the theoretical modeling of the electronic substituent effect is proposed. TPalabras claves:Autores:Gironés X., 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:scopusQuantum chemistry, Sobolev spaces and SCF
ArticleAbstract: Extended wavefunctions, including the wavefunction gradient, and the norm induced Sobolev spaces arePalabras claves:Extended wavefunctions, Generalised secular equations, Kinetic energy, LCAO-MO theory, Quantum chemistry, SCF theory, Schrödinger equation, Sobolev spaces, Sobolev transformationAutores:Amat L., Bach A., Besalu E., 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: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