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Journal of Mathematical Chemistry(33)
International Journal of Quantum Chemistry(9)
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Elementary Unitary MO Transformations and SCF Theory
ArticleAbstract:Palabras claves:Autores:Domingo L.L., Peris J.J., Ramón Carbö-D̈orcaFuentes:scopusEnfolded conformational spaces: Definition of the chemical quantum mechanical multiverse under Born-Oppenheimer approximation
ArticleAbstract: Starting from the Born-Oppenheimer approximation and the state density functions, which can be compuPalabras claves:Born-Oppenheimer approximation, Chemical enfoldment Multiverse, Conformational space enfoldment, Conformational spaces, Density functions, Molecular quantum mechanical enfoldment universes, Vector space enfoldmentsAutores: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:scopusFast calculation of quantum chemical molecular descriptors from the Electronegativity Equalization Method
Conference ObjectAbstract: The electronegativity equalization method (EEM) was tested for the calculation of molecular electrosPalabras claves:Autores:Bultinck P., Langenaeker W., Ramón Carbö-D̈orca, Tollenaere J.P.Fuentes:scopusFitted electronic density functions from H to Rn for use in quantum similarity measures: cis-diaittmine-dichloroplatinum(II) complex as an application example
ArticleAbstract: A consistent set of fitted electronic density functions was generated for the elements from hydrogenPalabras claves:Atomic shell approximation (ASA), cis-diamminedichloroplatinum, Elementary Jacobi rotations (EJR), Promolecular density functions, Quantum similarity measures (QSM)Autores:Amat L., Ramón Carbö-D̈orcaFuentes:scopusFoundation of quantum similarity measures and their relationship to QSPR: Density function structure, approximations, and application examples
ArticleAbstract: This work presents a schematic description of the theoretical foundations of quantum similarity measPalabras claves:Convex conditions, Density functions, Generating rules, Inward matrix product, Matrix signature, Molecular quantum similarity measures, Quantum object sets, Quantum objects, Similarity matrices, Tagged sets, vector semispaces, σ-shellsAutores:Gironés X., 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:scopusGeneral Trends in Atomic and Nuclear Quantum Similarity Measures
ArticleAbstract: Simple and accurate relationships between atomic and nuclear quantum similarity measures and their cPalabras claves:Density functions, Quantum similarity measuresAutores:Ramón Carbö-D̈orca, Robert D.Fuentes: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: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