Mostrando 10 resultados de: 32
Filtros aplicados
Publisher
Journal of Mathematical Chemistry(18)
Journal of Computational Chemistry(3)
International Journal of Quantum Chemistry(2)
Journal of Computer-Aided Molecular Design(2)
AIP Conference Proceedings(1)
Área temáticas
Química física(11)
Ciencias de la computación(8)
Física(8)
Matemáticas(4)
Química analítica(4)
Área de conocimiento
Mecánica cuántica(12)
Química teórica(9)
Optimización matemática(6)
Relación cuantitativa estructura-actividad(5)
Geometría(4)
Facet diagrams for quantum similarity data
ArticleAbstract: The objective of this work is to demonstrate that an appropriate treatment of quantum similarity matPalabras claves:Atomic Shell Approximation (ASA) density functions, Carbó index, Classical scaling, Cramer steroids, Facet theory, Quantitative structure-activity relationships (QSAR), Quantum Similarity, ToxicityAutores:Gironés X., Ramón Carbö-D̈orca, Robert D.Fuentes:scopusFunction extended spaces
ArticleAbstract: Extended function spaces defined over the real field are defined as vector spaces made by the CartesPalabras claves:Density function (DF), Function extended spaces (FES), Holographic electronic density theorem (HEDT), Holographic general function theorem (HGFT), Molecular fields, Quantum Similarity, Stereographic projection of quantum chemical functionsAutores:Besalu E., Ramón Carbö-D̈orcaFuentes:scopusGeneralized polansky index as an aromaticity measure in polycyclic aromatic hydrocarbons
Conference ObjectAbstract: In this work, the ideas of molecular quantum similarity are used to generalize the Polansky similariPalabras claves:Aromaticity, NOEL, Polansky, Quantum SimilarityAutores:Bultinck P., Fias S., Gallegos A., Ponec R., Ramón Carbö-D̈orca, Van Damme S.Fuentes:scopusDefinition of norm coherent generalized scalar products and quantum similarity
ArticleAbstract: Complete matrix sums and inward products are employed within vector spaces to define a generalized sPalabras claves:Generalized norms, Generalized scalar products, Inward matrixproducts, quantum QSPR, Quantum Similarity, vector semispacesAutores:Ramón Carbö-D̈orcaFuentes:scopusDensity gradient quantum similarity
Conference ObjectAbstract: Computation of density gradient quantum similarity integrals is analyzed, while comparing such integPalabras claves:ASA framework, Density gradient quantum similarity integrals, Density overlap quantum similarity measures, Quantum Similarity, Quantum similarity indicesAutores:Mercado L., 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:scopusDetermination of unknown molecular properties in molecular spaces
ArticleAbstract: A new algorithm is described to evaluate the values of unknown molecular properties. The whole compuPalabras claves:Evaluation of unknown molecular properties, Molecular gram matrices, Molecular space, Parameter or descriptor space, QSAR, QSPR, quantum QSPR, Quantum Similarity, Similarity matrixAutores:Ramón Carbö-D̈orcaFuentes:scopusA mathematical discussion on density and shape functions, vector semispaces and related questions
ArticleAbstract: Density and shape functions are studied from the point of view of vector semispace structure and proPalabras claves:Convex sets, density function, DFT, fukui functions, Pseudo wave functions, Quantum Similarity, Shape function, space shell structure, variational DFT theorem, vector semispacesAutores:Bultinck P., Ramón Carbö-D̈orcaFuentes:scopusA naïve geometrical perspective of Fukui functions: Definition of Fukui function skew symmetric matrices described on density function sets
ArticleAbstract: Recent description on density function (DF) sets of origin shifts is used in the present work to desPalabras claves:Density functions (DF), fukui functions, Ionic states DF sets, MO shape functions, Origin shift of a DF set, Quantum SimilarityAutores: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:scopus