Mostrando 9 resultados de: 9
Filtros aplicados
Subtipo de publicación
Article(9)
Publisher
Journal of Molecular Graphics and Modelling(2)
Atmospheric Environment(1)
Chemical Biology and Drug Design(1)
Chemical Physics Letters(1)
Chemometrics and Intelligent Laboratory Systems(1)
Área temáticas
Química física(4)
Química orgánica(3)
Física aplicada(2)
Aceites, grasas, ceras y gases industriales(1)
Farmacología y terapéutica(1)
Área de conocimiento
Relación cuantitativa estructura-actividad(7)
Bioquímica(2)
Carbon translates to Carbono.(1)
Cinética química(1)
Espectroscopía(1)
Objetivos de Desarrollo Sostenible
ODS 9: Industria, innovación e infraestructura(8)
ODS 3: Salud y bienestar(6)
ODS 12: Producción y consumo responsables(5)
ODS 17: Alianzas para lograr los objetivos(2)
ODS 4: Educación de calidad(1)
Origen
scopus(9)
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:scopusPredictive QSPR study of the dissociation constants of diverse pharmaceutical compounds
ArticleAbstract: The objective of the article was to perform a predictive analysis, based on quantitative structure-pPalabras claves:Enhanced replacement method, Pharmaceutical compounds, pK a, QSPRAutores:Castro E.A., Fernandez F.M., Goodarzi M., Mercader A.G., Pablo R. DuchowiczFuentes:scopusPredictive modeling of the total deactivation rate constant of singlet oxygen by heterocyclic compounds
ArticleAbstract: We constructed a predictive model of the total deactivation rate constant (kt) of singlet oxygen byPalabras 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:scopusQSPR modeling of heats of combustion for carboxylic acids
ArticleAbstract: In the present study, the predictions for heats of combustion achieved with a modified Kharash modelPalabras 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 prediction 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 predictive analysis, based on quantitative structure-property relationships (QSPR), oPalabras claves:Autores:Castro E.A., Fernandez F.M., Mercader A.G., Pablo R. Duchowicz, Wolcan E.Fuentes:scopusPrediction 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