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Journal of Mathematical Chemistry(33)
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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 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: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 naive look on the Hohenberg-Kohn theorem
ArticleAbstract: A generalised Hohenberg-Kohn theorem is described in terms of the sign of the second-order energy vaPalabras claves:Autores:Besalu E., Ramón Carbö-D̈orca, Sen K.D.Fuentes:scopusA naïve geometrical perspective of Fukui functions: Definition of Fukui function skew symmetric matrices described on density function sets
ArticleAbstract: Recent description on density function (DF) sets of origin shifts is used in the present work to desPalabras claves:Density functions (DF), fukui functions, Ionic states DF sets, MO shape functions, Origin shift of a DF set, Quantum SimilarityAutores:Ramón Carbö-D̈orcaFuentes:scopusA new insight on the quantum quantitative structure-properties relationships
Conference ObjectAbstract: The theoretical basis of quantum Quantitative Structure-Properties Relationship (QSPR) is analyzed.Palabras claves:Cramer steroids, Fundamental QQSPR equation, QQSPR algorithms, QQSPR operators, quantum QSPR, Quantum SimilarityAutores:Ramón Carbö-D̈orca, Van Damme S.Fuentes:scopus