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Chemical 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:scopusA 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: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: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: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:scopusToward a universal quantum QSPR operator
ArticleAbstract: This article presents a discussion about the formalism, which might be associated to a general QuantPalabras claves:electronic density function thermal scaling, quantum molecular polyhedra, quantum quantitative structure–properties relations, quantum quantitative structure–properties relations operator, Quantum Similarity, thermal voltageAutores:Ramón Carbö-D̈orcaFuentes:scopusUse of promolecular ASA density functions as a general algorithm to obtain starting MO in SCF calculations
ArticleAbstract: Atomic shell approximation (ASA) constitutes a way to fit first-order density functions to a linearPalabras claves:ASA, density function, LCAO MO, PASA, SCFAutores:Amat L., Ramón Carbö-D̈orcaFuentes:scopus