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Journal of Theoretical and Computational Chemistry(2)
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scopus(8)
An improved QSPR modeling of hydrocarbon dipole moments.
ArticleAbstract: Dipole moments of hydrocarbons are not an easy property to model with conventional 2D descriptors. APalabras claves:Autores:Castro E.A., Nesterov I.V., Pablo R. Duchowicz, Toropov A.A.Fuentes:scopusAbout orthogonal descriptors in QSPR/QSAR theories
ArticleAbstract: By means of linear algebra we develop several useful mathematical expressions for multivariate lineaPalabras claves:Autores:Castro E.A., Fernandez F.M., Pablo R. DuchowiczFuentes:scopusAlternative statistical and theoretical analysis of fluorophilicity
ArticleAbstract: We present quantitative structure-property relationships (QSPR) for the partition of 99 organic compPalabras claves:Fluorine, Fluorous partition coefficient, Statistical models, Structure-activity relations, topological indicesAutores:Castro E.A., Fernandez F.M., Pablo R. DuchowiczFuentes:scopusQSPR calculation of aromaticity in some five-membered heteroaromatic compounds
ArticleAbstract: Aromatic stabilization energies (ASE) for a set of 29 five-membered heteroaromatic compounds are calPalabras claves:Aromaticity, Five-membered heteroaromatics, Oxocarbons, QSPR TheoryAutores:Castro E.A., Pablo R. DuchowiczFuentes:scopusQSPR calculation of normal boiling points of organic molecules based on the use of correlation weighting of atomic orbitals with extended connectivity of zero- and first-order graphs of atomic orbitals
ArticleAbstract: We report the results of a calculation of the normal boiling points of a representative set of 200 oPalabras claves:Boiling point, Correlation Weighting of Atomic Orbitals, Flexible Molecular DescriptorsAutores:Castro E.A., Pablo R. Duchowicz, Perez González M., Toropov A.A.Fuentes:scopusQSPR modeling of enthalpies of formation from elements of coordination compounds by correlation weighting of nearest neighboring codes
ArticleAbstract: We have obtained the enthalpies of formation from elements of a representative set of 158 coordinatiPalabras claves:coordination compounds, Enthalpy of formation from elements, Nearest neighboring codes, optimization of correlation weights of local graph invariants, QSPRAutores:Castro E.A., Fernandez F.M., Nazarov A.U., Nesterova A.I., Pablo R. Duchowicz, Toropov A.A.Fuentes:scopusQSPR modeling the aqueous solubility of alcohols by optimization of correlation weights of local graph invariants
ArticleAbstract: Optimization of correlation weights of local graph invariants is an approach to model molecular propPalabras claves:optimization of correlation weights of local graph invariants, QSPR, water solubility of alcoholsAutores:Castro E.A., Nabiev O.M., Nesterov I.V., Pablo R. Duchowicz, Toropov A.A.Fuentes:scopusThe orthogonal descriptors in the QSAR-QSPR theory
ReviewAbstract: This review analyzes different aspects related to the orthogonalization of the molecular descriptorsPalabras claves:Multivariate Regression, Orthogonal Descriptors, Orthogonalization Methods, QSAR/QSPR TheoryAutores:Castro E.A., Fernandez F.M., Pablo R. DuchowiczFuentes:scopus