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A new insight on the quantum quantitative structure-properties relationships
Conference ObjectAbstract: The theoretical basis of quantum Quantitative Structure-Properties Relationship (QSPR) is analyzed.Palabras claves:Cramer steroids, Fundamental QQSPR equation, QQSPR algorithms, QQSPR operators, quantum QSPR, Quantum SimilarityAutores:Ramón Carbö-D̈orca, Van Damme S.Fuentes:scopusChemical bonds from the condition of minimal pair fluctuation: Correlated case
ArticleAbstract: A novel approach connecting the intuitive idea of chemical bond with a quantum mechanical descriptioPalabras claves:Autores:Ponec R., Ramón Carbö-D̈orcaFuentes:scopusApplications of inward matrix products and matrix wave functions to Hückel MO theory, Slater extended wave functions, spin extended functions, and Hartree method
ArticleAbstract: Applications of inward matrix products and matrix wave functions to Hückel molecular orbital (HMO) tPalabras claves:Extended spin functions, Extended wave functions, Fuzzy sign, Hartree method, Hartree permanents, Hückel method, Inward matrix product, Matrix signature, Slater determinantsAutores:Ramón Carbö-D̈orcaFuentes:scopusDiscussion on the variable wolfsberg-helmholtz parameter, a new simplified löwdin transformation and the characteristic structure of the transformed EHT hamiltonian matrices
ArticleAbstract: Three related problems are discussed: (1) the variable nature of the Wolfsberg-Helmholtz parameter aPalabras claves:EHT, Generalized secular equations, inward matrix products, Self-adjusting Wolfsberg-Helmholtz parameter, Simplified Löwdin transformation, Structure of classical EHT HamiltonianAutores: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:scopusFermi accelerator: A new insight from quantum theory of motion
ArticleAbstract: Quantum localization is observed in the Fermi accelerator model with monochromatic fluctuation usingPalabras claves:Ehrenfest description, Fermi accelerator, Fourier grid Hamiltonian, quantum localization, quantum theory of motionAutores:Chattaraj P.K., Kar S., Ramón Carbö-D̈orcaFuentes:scopusStochastic transformation of quantum similarity matrices and their use in quantum QSAR (QQSAR) models
ArticleAbstract: A stochastic transformation of quantum similarity matrices is described and its role in the field ofPalabras claves:Autores:Ramón Carbö-D̈orcaFuentes:scopusThe use of ab initio quantum molecular self-similarity measures to analyze electronic charge density distributions
ArticleAbstract: Exact quantum molecular overlaplike and Coulomb-like self-similarity measures are studied in a selecPalabras claves:Autores:Duran M., Mestres J., Oliva J.M., Ramón Carbö-D̈orca, Solà M.Fuentes:scopus