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A theoretical study of a family of new quinoxaline derivatives
ArticleAbstract: Hybrid density functional calculations are performed on a series of 21 new quinoxaline derivatives,Palabras claves:1 H chemical shifts, Harmonic vibrational frequencies, Hybrid density functional theory, Multiple regression analysis, QSPR Theory, QuinoxalinesAutores:Albesa A.G., Castañeta H., Castro E.A., Diez R.P., Fernandez F.M., Pablo R. DuchowiczFuentes: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:scopusAdvances in the replacement and enhanced replacement method in QSAR and QSPR theories
ArticleAbstract: The selection of an optimal set of molecular descriptors from a much greater pool of such regressionPalabras claves:Autores:Castro E.A., Fernandez F.M., Mercader A.G., Pablo R. DuchowiczFuentes:scopusQSPR modeling of heats of combustion for carboxylic acids
ArticleAbstract: In the present study, the pbkp_redictions for heats of combustion achieved with a modified Kharash mPalabras claves:Carboxylic acid, Heat of combustion, Multivariable regression analysis, QSPR TheoryAutores:Andrada M.F., Castro E.A., Fernandez F.M., Martinez J.C.G., Pablo R. DuchowiczFuentes:scopusQSPR pbkp_rediction of the Dubinin-Radushkevich's k parameter for the adsorption of organic vapors on BPL carbon
ArticleAbstract: We propose a QSPR treatment to model a diverse set of pure organic vapors including 36 k parametersPalabras claves:Carbon adsorbent, Isotherm, Modeling, Physical adsorption, QSPR TheoryAutores:Castañeta H., Castro E.A., Fernandez F.M., Pablo R. Duchowicz, Vicente J.L.Fuentes:scopusQSPR study of solvent quenching of the <sup>5</sup>D<inf>0</inf> →<sup> 7</sup>F<inf>2</inf> emission of Eu(6,6,7,7,8,8,8-heptafluoro-2,2-dimethyl-3,5-octanedionate)<inf>3</inf>
ArticleAbstract: We performed a pbkp_redictive analysis, based on quantitative structure-property relationships (QSPRPalabras claves:Autores:Castro E.A., Fernandez F.M., Mercader A.G., Pablo R. Duchowicz, Wolcan E.Fuentes:scopusPbkp_redictive QSPR study of the dissociation constants of diverse pharmaceutical compounds
ArticleAbstract: The objective of the article was to perform a pbkp_redictive analysis, based on quantitative structuPalabras claves:Enhanced replacement method, Pharmaceutical compounds, pK a, QSPRAutores:Castro E.A., Fernandez F.M., Goodarzi M., Mercader A.G., Pablo R. DuchowiczFuentes:scopusPbkp_redictive modeling of the total deactivation rate constant of singlet oxygen by heterocyclic compounds
ArticleAbstract: We constructed a pbkp_redictive model of the total deactivation rate constant (kt) of singlet oxygenPalabras claves:Enhanced replacement method, Genetic Algorithm, heterocycles, QSPR, singlet oxygenAutores:Cabrerizo F.M., Castro E.A., Fernandez F.M., Mercader A.G., Pablo R. Duchowicz, Thomas A.H.Fuentes:scopusPbkp_rediction of aqueous toxicity for heterogeneous phenol derivatives by QSAR
ArticleAbstract: We provide QSAR models for the growth inhibition of the ciliated protozoan Tetrahymena pyriformis byPalabras claves:Flexible descriptors, IGC 50, Phenol derivatives, QSAR studies, Replacement method, Tetrahymena pyriformisAutores:Castro E.A., Fernandez F.M., Mercader A.G., Pablo R. DuchowiczFuentes:scopus