RIQUIM - Repositorio Institucional de la Facultad de Química - UdelaR

A Reinvestigation of the Deceptively Simple Reaction of Toluene with OH, and the Fate of the Benzyl Radical. The “Hidden” Routes to Cresols and Benzaldehyde.

H–Abstraction from Dimethyl Sulfide in the Presence of an Excess of Hydroxyl Radicals. A Quantum Chemical Evaluation of Thermochemical and Kinetic Parameters Unveil an Alternative Pathway to Dimethyl Sulfoxide

Electronic and optical properties of sulfur and nitrogen doped graphene quantum dots : A theoretical study

Tropospheric degradation of propanethiol initiated by Cl radicals : Kinetics, mechanism and computational studies

Curvature and vacancies in graphene quantum dots

Theoretical characterization of hydrogen pentoxide, H2O5

Relación estructural-actividad de polifenoles: desarrollo y aplicación de técnicas de farmacología molecular y estudios de unión a blancos involucrados en los mecanismos de acción

A semiempirical study of the reaction of the hemimercaptal of methylglyoxal and glutathione at the active center of Glyoxalase I

A quantum chemical approach to the influence of platinum surface structure on the oxygen electroreduction reaction.

On the structure of the 3 B1 excited state of water.

Ab initio MP2 : MCSCF and MR-SDCI study on the structure of O4 and comparison with the hypervalent CO3 and SO3 species.

A semiempirical quantum chemistry approach to possible structures and energies of hydrogen atoms adsorbed on Pt(100) and Pt(111) clusters at a simulated Pt.

Density functional study of isomerization of fluoro- and chloroformaldehyde radical cations.

Transition states for hydrogen radical reactions : LiFH as a stringent test case for density functional methods.

Solvent Effects on the Internal Rotation of Neutral and Protonated Glyoxal.

Density functional and coupled-cluster calculations of isodesmic reactions involving fluorine oxides.

Solvent intervention in keto-enolic tautomerisms

Browse Items (39 total)

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Estructura electrónica del benzofurazano y algunos derivados - estado fundamental

Estudio mecánico-cuántico de algunos equilibrios cetona-énol.

Programa para mejorar resolución de espectros

Obtención de gráficos de densidad electrónica molecular (pi).

Programa para la representación 3D con el plotter del Centro de Cómputos del CCUR

Cálculo de coordenadas y distancias en moléculas tridimensionales

Programa en Fortran para el estudio de moléculas por el método LCAO simple (Método de Hückel).

Cálculo de coordenadas y distancias en moléculas planas – Teoría y programa en Fortran.

A Reinvestigation of the Deceptively Simple Reaction of Toluene with OH, and the Fate of the Benzyl Radical. The “Hidden” Routes to Cresols and Benzaldehyde.

H–Abstraction from Dimethyl Sulfide in the Presence of an Excess of Hydroxyl Radicals. A Quantum Chemical Evaluation of Thermochemical and Kinetic Parameters Unveil an Alternative Pathway to Dimethyl Sulfoxide

Electronic and optical properties of sulfur and nitrogen doped graphene quantum dots : A theoretical study

Tropospheric degradation of propanethiol initiated by Cl radicals : Kinetics, mechanism and computational studies

Curvature and vacancies in graphene quantum dots

Theoretical characterization of hydrogen pentoxide, H2O5

Relación estructural-actividad de polifenoles: desarrollo y aplicación de técnicas de farmacología molecular y estudios de unión a blancos involucrados en los mecanismos de acción

A semiempirical study of the reaction of the hemimercaptal of methylglyoxal and glutathione at the active center of Glyoxalase I

A quantum chemical approach to the influence of platinum surface structure on the oxygen electroreduction reaction.

On the structure of the 3 B1 excited state of water.

Ab initio MP2 : MCSCF and MR-SDCI study on the structure of O4 and comparison with the hypervalent CO3 and SO3 species.

A semiempirical quantum chemistry approach to possible structures and energies of hydrogen atoms adsorbed on Pt(100) and Pt(111) clusters at a simulated Pt.

Density functional study of isomerization of fluoro- and chloroformaldehyde radical cations.

Transition states for hydrogen radical reactions : LiFH as a stringent test case for density functional methods.

Solvent Effects on the Internal Rotation of Neutral and Protonated Glyoxal.

Density functional and coupled-cluster calculations of isodesmic reactions involving fluorine oxides.

Solvent intervention in keto-enolic tautomerisms