Documentos de Fernandez F.M. | REDI

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Mostrando 4 resultados de: 4

Filtros aplicados

Palabras Claves: "QSPR Theory"

Subtipo de publicación

Publisher

Atmospheric Environment(1)

Journal of Fluorine Chemistry(1)

Journal of Molecular Graphics and Modelling(1)

QSAR and Combinatorial Science(1)

Área temáticas

Química analítica(3)

Química física(2)

Química orgánica(2)

Tecnología de productos químicos industriales(1)

Área de conocimiento

Relación cuantitativa estructura-actividad(3)

Carbon translates to Carbono.(1)

Ingeniería química(1)

Química orgánica(1)

Año de Publicación

Origen

Palabras Claves

1 H chemical shifts(1)

Carbon adsorbent(1)

Carboxylic acid(1)

Fluorophilicity(1)

Harmonic vibrational frequencies(1)

A theoretical study of a family of new quinoxaline derivatives

Abstract: 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, Quinoxalines

Albesa A.G., Castañeta H., Castro E.A., Diez R.P., Fernandez F.M., Pablo R. Duchowicz

QSPR analysis of fluorophilicity for organic compounds

Abstract: We constructed a QSPR model from 116 organic compounds for the pbkp_rediction of fluorophilicity. Th

Palabras claves:

Fluorophilicity, Molecular descriptors, QSPR Theory, Replacement method

Castro E.A., Fernandez F.M., Mercader A.G., Pablo R. Duchowicz, Sanservino M.A.

QSPR modeling of heats of combustion for carboxylic acids

Abstract: In the present study, the pbkp_redictions for heats of combustion achieved with a modified Kharash m

Palabras claves:

Carboxylic acid, Heat of combustion, Multivariable regression analysis, QSPR Theory

Andrada M.F., Castro E.A., Fernandez F.M., Martinez J.C.G., Pablo R. Duchowicz

QSPR pbkp_rediction of the Dubinin-Radushkevich's k parameter for the adsorption of organic vapors on BPL carbon

Abstract: We propose a QSPR treatment to model a diverse set of pure organic vapors including 36 k parameters

Palabras claves:

Carbon adsorbent, Isotherm, Modeling, Physical adsorption, QSPR Theory

Castañeta H., Castro E.A., Fernandez F.M., Pablo R. Duchowicz, Vicente J.L.