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A 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 comparative study of isodensity surfaces using ab initio and ASA density functions
ArticleAbstract: In this article, we report a visual comparison between several of the available methods for construcPalabras claves:Ab initio densities, Atomic shell approximation densities, Marching cubes algorithm, Molecular quantum similarity measures, Promolecular densitiesAutores:Amat L., Gironés X., 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:scopusA general procedure to obtain quantum mechanical charge and bond order molecular parameters
ArticleAbstract: In an approach alternative to that of Mayer, a Hermitian operator is defined within the LCAO MO framPalabras claves:atomic charges, bond orders, Density analysis, expectation values, Mulliken populations, projection operators, second order densityAutores:Bultinck P., 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:scopusAbout some questions relative to the arbitrariness of signs: Their possible consequences in matrix signatures definition and quantum chemical applications
ArticleAbstract: The generalization of the arbitrary concept of sign to N-dimensional mathematical objects is discussPalabras claves:Inward matrix product, Matrix and vector signatures, Sign extension and generalization, Unit shell vector generation, vector semispacesAutores:Ramón Carbö-D̈orcaFuentes:scopusAbout the prediction of molecular properties using the fundamental Quantum QSPR (QQSPR) equation
ArticleAbstract: The present theoretical study analyses the Quantum QSPR fundamental linear equation predictive powerPalabras claves:Fundamental QQSPR equation, Pbkp_redictions in QSPR molecular space, Pbkp_redictive algorithms in QQSPR, Quantum QSPR (QQSPR), Quantum SimilarityAutores:Ramón Carbö-D̈orcaFuentes:scopusApplications of inward matrix products and matrix wave functions to Hückel MO theory, Slater extended wave functions, spin extended functions, and Hartree method
ArticleAbstract: Applications of inward matrix products and matrix wave functions to Hückel molecular orbital (HMO) tPalabras claves:Extended spin functions, Extended wave functions, Fuzzy sign, Hartree method, Hartree permanents, Hückel method, Inward matrix product, Matrix signature, Slater determinantsAutores:Ramón Carbö-D̈orcaFuentes:scopusAromaticity, quantum multimolecular polyhedra, and quantum QSPR fundamental equation
ArticleAbstract: A causal relation connecting aromaticity with the current aromaticity descriptors used in the literaPalabras claves:Aromaticity, collective quantum multimolecular polyhedra condensed distances and indices, quantum multimolecular polyhedra, Quantum QSPR fundamental equationAutores:Ramón Carbö-D̈orcaFuentes:scopusDescriptors and probability distributions in MO theory: Weighted Mulliken matrices and molecular quantum similarity measures
ArticleAbstract: Starting from the original Mulliken study on population analysis, it is shown how these initial ideaPalabras claves:Molecular descriptors, Molecular discrete probability distributions, Mulliken population analysis, Weighted Mulliken matrices, Weighted Mulliken populationsAutores:Ramón Carbö-D̈orcaFuentes:scopus