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Journal of Chemical Information and Computer Sciences(5)
Journal of Computer-Aided Molecular Design(3)
International Journal of Quantum Chemistry(2)
Journal of Computational Chemistry(1)
Journal of Mathematical Chemistry(1)
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Química analítica(7)
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Analyzing the triple density molecular quantum similarity measures with the INDSCAL model
ArticleAbstract: This work proposes a statistical interpretation of the Triple Density quantum similarity measures, aPalabras claves:Autores:Ramón Carbö-D̈orca, Robert D.Fuentes:scopusA formal comparison between molecular quantum similarity measures and indices
ReviewAbstract: In this paper two methods are described to establish a formal comparison between different molecularPalabras claves:Autores:Ramón Carbö-D̈orca, Robert D.Fuentes: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:scopusFacet 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:scopusMolecular quantum similarity measures as descriptors for quantum QSAR
ArticleAbstract: Molecular quantum similarity establishes quantitative similarity measures between molecular structurPalabras claves:Density functions, Electron-electron interaction energy, Molecular quantum similarity, QSARAutores:Gironés X., Ramón Carbö-D̈orca, Robert D.Fuentes:scopusMolecular quantum similarity measures tuned 3D QSAR: An antitumoral family validation study
ArticleAbstract: In this work, a new methodology to construct a tuned QSAR model is presented, which is based on a coPalabras claves:Atomic shell approximation, Camptothecin analogues, Carbó index, Classical scaling analysis, Convex sets, DNA topoisomerase-I, Molecular quantum similarity measures, Promolecular densities, Similarity matrices, Tuned 3D QSARAutores:Amat L., Besalu E., Ramón Carbö-D̈orca, Robert D.Fuentes:scopusOn the extension of quantum similarity to atomic nuclei: Nuclear quantum similarity
ArticleAbstract: Quantum similarity is a useful tool to establish comparisons between elements of a quantum object sePalabras claves:Autores:Ramón Carbö-D̈orca, Robert D.Fuentes:scopusUse of electron electron-repulsion energy as a molecular descriptor in QSAR and QSPR studies
ArticleAbstract: Electron-electron repulsion energy (<V(ee)>) is presented as a new molecular descriptor to be employPalabras claves:Electron-electron repulsion energy, molecular descriptor, Molecular quantum similarity measures, QSAR, QSPRAutores:Amat L., Gironés X., Ramón Carbö-D̈orca, Robert D.Fuentes:scopusQuantification of the Influence of Single-Point Mutations on Haloalkane Dehalogenase Activity: A Molecular Quantum Similarity Study
ArticleAbstract: Controlled modifications in certain protein amino acid residues can lead to changes in their functioPalabras claves:Autores:Gironés X., Ramón Carbö-D̈orca, Robert 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:scopus