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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 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 procedure to obtain an accurate approximation to a full CI wavefunction
ArticleAbstract: Based on Jacobi elementary rotations, a simple, elegant procedure to obtain approximate CI wavefunctPalabras claves:Autores:Besalu E., Ramón Carbö-D̈orcaFuentes:scopusCommunications on quantum similarity, part 3: A geometric-quantum similarity molecular superposition algorithm
ArticleAbstract: This work describes a new procedure to obtain optimal molecular superposition based on quantum similPalabras claves:Carbó QS index, geometric QS MS algorithm, inward functions of QS matrices, Kruskal trees, molecular superposition (MS), QS Aufbau principle, QS integrals, QS matrices, quantum similarity (QS), restricted elementary Jacobi rotationsAutores:Besalu E., Mercado L., 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:scopusQuantum chemistry, Sobolev spaces and SCF
ArticleAbstract: Extended wavefunctions, including the wavefunction gradient, and the norm induced Sobolev spaces arePalabras claves:Extended wavefunctions, Generalised secular equations, Kinetic energy, LCAO-MO theory, Quantum chemistry, SCF theory, Schrödinger equation, Sobolev spaces, Sobolev transformationAutores:Amat L., Bach A., Besalu E., Ponec R., Ramón Carbö-D̈orcaFuentes:scopusQuantum mechanical origin of QSAR: Theory and applications
ArticleAbstract: In this paper, search is carried out on how to develop the formalism where quantum similarity measurPalabras claves:Convex sets, Definite positive operators, Density functions, Discrete molecular representations, Electrostatic molecular potentials, Generalised Carbo index, Generalised scalar products, Kinetic energy and angular momentum density functions, p-Valued problems, QSAR, QSPR, Quantum objects, Similarity matrices, Tagged ensembles, Tagged sets, vector semispacesAutores:Amat L., Besalu E., Gironés X., Ramón Carbö-D̈orca, Robert D.Fuentes:scopus