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scopus(17)
Mostrando 10 resultados de: 17
A 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: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: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: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: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:scopusInward matrix products, generalised density functions and Rayleigh- Schrodinger perturbation theory
ArticleAbstract: A matrix product, the inward product, of two matrices is defined as an operation of internal composiPalabras claves:Density functions, Inward matrix product, Rayleigh-Schrodinger perturbation theoryAutores:Ramón Carbö-D̈orca, Sen K.D.Fuentes: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:scopusQuantum quantitative structure-activity relationships (QQSAR): A comprehensive discussion based on inward matrix products, employed as a tool to find approximate solutions of strictly positive linear systems and providing a QSAR- Quantum similarity measures connection
Conference ObjectAbstract: In this work an approximate way to solve strictly positive linear systems of equations is proposed aPalabras claves:Density functions, Inward matrix product, Quantum similarity measures, Quantum-QSARAutores:Ramón Carbö-D̈orcaFuentes:scopusQuantum similarity, volume functions and generalized Carbó indices
ArticleAbstract: In this paper it is described a new family of homothetic functions, derived from quantum mechanicalPalabras claves:Density functions, Generalized Carbó indices, Generalized scalar products, Homothetic density functions, Quantum Similarity, Shape functions, Unit shells, vector semispaces, Volume functionsAutores:Ramón Carbö-D̈orcaFuentes:scopus