Mostrando 10 resultados de: 94
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Journal of Mathematical Chemistry(33)
International Journal of Quantum Chemistry(9)
Journal of Chemical Information and Computer Sciences(8)
Journal of Computational Chemistry(7)
Chemical Physics Letters(6)
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Química física(68)
Química analítica(35)
Química inorgánica(18)
Química orgánica(18)
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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:scopusClassification of reaction pathways via momentum-space and quantum molecular similarity measures
ArticleAbstract: For four rearrangement reactions, we evaluate (i) values of the moments of momentum <pn>(-2 ≤ n ≤ +1Palabras claves:Autores:Allan N.L., Amat L., Cooper D.L., Ramón Carbö-D̈orcaFuentes:scopusComparative borazarobenzenes calculations following different methods
ArticleAbstract: Borazarobenzenes are studied with different approaches, some treating only π electrons and others inPalabras claves:Autores:de Giambiagi M., Giambiagi M., Ramón Carbö-D̈orcaFuentes:scopusCompletely soft molecular electrostatic potentials (CoSMEP) and total density functions
ArticleAbstract: Soft molecular electrostatic potentials (SMEP or SEMP) have been recently defined substituting the pPalabras claves:Completely soft MEP (CoSMEP), Molecular electrostatic potential (MEP), Soft Gaussian nuclear charge distribution, Soft MEP (SMEP), Total density functionAutores:Besalu E., Ramón Carbö-D̈orcaFuentes:scopusAnalyzing the triple density molecular quantum similarity measures with the INDSCAL model
ArticleAbstract: This work proposes a statistical interpretation of the Triple Density quantum similarity measures, aPalabras claves:Autores:Ramón Carbö-D̈orca, Robert D.Fuentes:scopusA Gaussian holographic theorem and the projection of electronic density functions into the surface of a sphere
ArticleAbstract: A theorem, associated to the holographic nature of general Gaussian functions, is employed to descriPalabras claves:ASA density functions, Electronic density functions (EDF), Gaussian holographic theorem, Projection of EDF into spherical surfacesAutores:Besalu E., Ramón Carbö-D̈orcaFuentes:scopusA comparative analysis by means of quantum molecular similarity measures of density distributions derived from conventional ab initio and density functional methods
ArticleAbstract: A procedure based on quantum molecular similarity measures (QMSM) has been used to compare electronPalabras claves:Autores:Duran M., Mestres J., Ramón Carbö-D̈orca, Solà M.Fuentes:scopusA discussion on an apparent MO theory paradox
ArticleAbstract: A discussion on an apparent MO theory paradox, concerning the probability of positioning a particlePalabras claves:Autores:Ramón Carbö-D̈orcaFuentes:scopusA formal comparison between molecular quantum similarity measures and indices
ReviewAbstract: In this paper two methods are described to establish a formal comparison between different molecularPalabras claves:Autores:Ramón Carbö-D̈orca, Robert D.Fuentes:scopus