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A 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 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 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 discussion on the Einstein-Podolski-Rosen (EPR) effect in a unique wavefunction quantum mechanical framework
ArticleAbstract: A unique wavefunction, constructed according to the original Einstein-Podolski-Rosen (EPR) descriptiPalabras claves:Einstein-Podolski-Rosen paradox, expectation values, Inward matrix product, Selectors, Wavefunction structureAutores: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 multiconfiguration paired excitation self-consistent field theory (MC PE SCF)
ArticleAbstract: A multiconfigurational paired excitation SCF (MC PE SCF) framework is described, in an attempt to gePalabras claves:Autores:Hernández J.A., Ramón Carbö-D̈orcaFuentes: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:scopusA general survey of molecular quantum similarity
ArticleAbstract: A comprehensive survey of the theoretical foundations and definitions associated with quantum similaPalabras claves:Atomic shell approximation, Convex sets, Definite positive operators, Density functions, discrete molecular representation, QSAR, QSPR, Quantum objects, Quantum similarity measures and indices, Similarity matrices, Tagged sets, vector semispacesAutores:Besalu E., Ramón Carbö-D̈orcaFuentes:scopusA mathematical discussion on density and shape functions, vector semispaces and related questions
ArticleAbstract: Density and shape functions are studied from the point of view of vector semispace structure and proPalabras claves:Convex sets, density function, DFT, fukui functions, Pseudo wave functions, Quantum Similarity, Shape function, space shell structure, variational DFT theorem, vector semispacesAutores:Bultinck P., Ramón Carbö-D̈orcaFuentes:scopus