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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:scopusA study on the centroid vector of a polyhedron
ArticleAbstract: Centroid vectors have been used as translations to shift the origin in vector sets belonging to pre-Palabras claves:Centroid vectors, Gram matrix, Molecular spaces, Origin shifts, Polyhedra in vector spaces, QSPR, Quantum Similarity, Variance indexAutores:R. Carbo Dorca, Ramón Carbö-D̈orcaFuentes:rraaescopusDetermination 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:scopusConstruction of coherent nano quantitative structure-properties relationships (nano-QSPR) models and catastrophe theory
ArticleAbstract: The structure one can associate to coherent nano-quantitative structure-properties relationship (nanPalabras claves:Catastrophe theory, Nano-QSPR, Nanoparticle size role within nano-QSPR, Nanotechnology (nanotech), QSPRAutores:Besalu E., Ramón Carbö-D̈orcaFuentes:scopusApplication of molecular quantum similarity to QSAR
ArticleAbstract: Molecular Quantum Similarity Measures (MQSM), which allow quantitative comparison between molecularPalabras claves:Baker triazines, Carbó index, Indole derivatives, Non-branched alkanes, QSAR, QSPR, Quantum Molecular Similarity MeasuresAutores:Amat L., Besalu E., Fradera X., Ramón Carbö-D̈orcaFuentes:scopusAn HPC hybrid parallel approach to the experimental analysis of Fermat’s theorem extension to arbitrary dimensions on heterogeneous computer systems
ArticleAbstract: In this work, we consider the empirical, computational, study of the generalized Fermat’s last theorPalabras claves:Combinatorics, Generalized Fermat’s theorem, Hybrid parallelism, Minkowski norms, Natural vector spaces, QSPR, Self-schedulingAutores:Niño A., Ramón Carbö-D̈orca, Reyes S.Fuentes:scopusEstimation of infinite dilution activity coefficients of organic compounds in water with neural classifiers
ArticleAbstract: A new approach is presented for the development of quantitative structure-property relations (QSPR)Palabras claves:Fuzzy-ARTMAP neural classifier, Infinite dilution activity, QSPR, Self-Organizing MapsAutores:Amat L., Arenas A., Cohen Y., Espinosa G., Ferre-Gine J., Giralt F., Gironés X., Ramón Carbö-D̈orcaFuentes:scopusMolecular spaces and the dimension paradox
Conference ObjectAbstract: In this study, the dimension or dimensionality paradox is defined and discussed in a dedicated contePalabras claves:Chemistry and its applications, Chemometrics, Density functions, dimension or dimensionality paradox, discrete molecular representation, Molecular space, molecular vectors, Parameter or descriptor space, QSPR, quantum mechanical molecular representation, Quantum Similarity, VCCA-2020Autores:Ramón Carbö-D̈orcaFuentes:scopusMultimolecular polyhedra and QSPR
ArticleAbstract: A multimolecular polyhedron (MP) is defined when studying molecular sets. When any molecular set isPalabras claves:Density functions, MP Origin Shifts, Multimolecular polyhedra (MP), QSAR, QSPR, QSPR operators, Quantum MP (QMP), Quantum object sets, Quantum QSPR (QQSPR), Tagged setsAutores:Ramón Carbö-D̈orcaFuentes:scopusNotes on quantitative structure-property relationships (QSPR), part 3: Density functions origin shift as a source of quantum QSPR algorithms in molecular spaces
ArticleAbstract: A general algorithm implementing a useful variant of quantum quantitative structure-property relatioPalabras claves:causality in QQSPR, Density functions, dimensionality paradox in QSPR, Molecular quantum similarity, Molecular space QSPR, nested do loops, origin shifted DF, QSAR, QSPR, Quantum object sets, quantum QSPRAutores:Ramón Carbö-D̈orcaFuentes:scopus