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Article(43)
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scopus(43)
Communications on quantum similarity (2): A geometric discussion on holographic electron density theorem and confined quantum similarity measures
ArticleAbstract: The so-called holographic electron density theorem (HEDT) is analyzed from an algebraic perspective,Palabras claves:Atomic shell approximation (ASA), Confined QSM, Electronic density functions (DF), General Taylor series expansion (TSE) of DF, Holographic electron density theorem (HEDT), Quantum similarity measures (QSM)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:scopusCompletely 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:scopusAn 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: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:scopusA postulate involving quantum mechanical momentum in position space, density function expression of the kinetic energy and Heisenberg's uncertainty relation
ArticleAbstract: A postulate is enunciated involving the construction of the quantum mechanical linear momentum vectoPalabras claves:Atomic shell approximation density functions, Gaussian model density functions, Heisenberg's uncertainty, Kinetic energy, LCAO MO density functions, Momentum operator in position spaceAutores: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:scopusConstruction of coherent nano quantitative structure-properties relationships (nano-QSPR) models and catastrophe theory
ArticleAbstract: The structure one can associate to coherent nano-quantitative structure-properties relationship (nanPalabras claves:Catastrophe theory, Nano-QSPR, Nanoparticle size role within nano-QSPR, Nanotechnology (nanotech), QSPRAutores:Besalu E., Ramón Carbö-D̈orcaFuentes:scopus