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scopus(17)
Completely 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: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 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: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:scopusCentroid origin shift of quantum object sets and molecular point clouds description and element comparisons
ArticleAbstract: Shifting the origin of a known quantum object set (QOS) or of some discrete molecular point cloud (MPalabras claves:Centroid origin shift, Density functions, Molecular dissimilarity Euclidian distances, Molecular point clouds (MPC), Molecular point huts (MPH), Molecular similarity Carbó indices (CI), Quantum object sets (QOS), Quantum Similarity, Quantum similarity matrices (SM), Shape functions, Space of descriptors, Space of moleculesAutores:Besalu E., Ramón Carbö-D̈orcaFuentes:scopusFundamental quantum QSAR (Q<sup>2</sup>SAR) equation: Extensions, nonlinear terms and generalizations within extended Hilbert-Sobolev spaces
ArticleAbstract: The quantitative structure activity relationship (QSAR) equation was analyzed from the point of thePalabras claves:Extended expectation values, Extended Hilbert spaces, Extended quantum similarity measures, Extended Sobolev spaces, Extended wave functions, Quantum QSARAutores:Besalu E., Ramón Carbö-D̈orcaFuentes:scopusGeneration of molecular fields, quantum similarity measures and related questions
ArticleAbstract: A straightforward discussion on how to generate molecular fields is developed within the postulatesPalabras claves:Density functions, Electrostatic molecular potential, Quantum molecular fields, Quantum similarity fields, Quantum similarity measuresAutores:Besalu E., Ramón Carbö-D̈orcaFuentes:scopusExtending molecular similarity to energy surfaces: Boltzmann similarity measures and indices
ArticleAbstract: Maxwell-Boltzmann statistics provides the adequate mathematical background allowing to define similaPalabras claves:Autores:Besalu E., Ramón Carbö-D̈orcaFuentes:scopusOn quantum molecular similarity measures (QMSM) and indices (QMSI)
ArticleAbstract: Quantum molecular similarity measures (QMSM) and the possibility to construct a discrete n-dimensionPalabras claves:Autores:Amat L., Besalu E., Fradera X., Ramón Carbö-D̈orcaFuentes:scopus