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Journal of Mathematical Chemistry(40)
Journal of Molecular Structure: THEOCHEM(4)
Journal of Computational Chemistry(2)
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An iterative method to solve the algebraic eigenvalue problem
ArticleAbstract: An iterative method based on perturbation theory in matrix form is described as a procedure to obtaiPalabras claves:Autores: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 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 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:scopusA modified Del Re method
ArticleAbstract: A modified computational Del Re procedure is exposed. The method allows the user to spare a large amPalabras claves:Autores:Ramón Carbö-D̈orcaFuentes: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 study on the centroid vector of a polyhedron
ArticleAbstract: Centroid vectors have been used as translations to shift the origin in vector sets belonging to pre-Palabras claves:Centroid vectors, Gram matrix, Molecular spaces, Origin shifts, Polyhedra in vector spaces, QSPR, Quantum Similarity, Variance indexAutores:R. Carbo Dorca, Ramón Carbö-D̈orcaFuentes:rraaescopusA theorem on the Gram matrix of a polyhedron
ArticleAbstract: A theorem concerning the Gram matrix of a general set of vectors: a vector polyhedron, is described.Palabras claves:Centroid of a vector polyhedron, Complete sum of a vector, Gram matrix of a vector polyhedron, Inward power set of a vector polyhedron, Variance condensed index of a polyhedron, Variance of a vector polyhedron, Vector polyhedraAutores:Ramón Carbö-D̈orcaFuentes:scopusDiagonal coefficient representation of density functions and quantum similarity measures
ArticleAbstract: Quantum similarity measures within a new theoretical point of view are described for arbitrary orderPalabras claves:Minkowski metric, Nested summation symbols, p-th order density functions, Pseudo-wave functions, Quantum similarity measures, vector semispacesAutores:Ramón Carbö-D̈orcaFuentes:scopusDefinition, mathematical examples and quantum chemical applications of nested summation symbols and logical Kronecker deltas
ArticleAbstract: Two mathematical symbols are introduced and their applications to computational chemistry and to artPalabras claves:Autores:Besalu E., Ramón Carbö-D̈orcaFuentes:scopus