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10 results in Authors: Oscar Ventura

Theoretical and Computational Chemistry

Working Paper

SVECV-f12: benchmark of a composite scheme for accurate and cost effective evaluation of reaction barriers.

Oscar Ventura, Martina Kieninger, Aline Katz, Mauricio Vega-Teijido, Marc E. Segovia, Kenneth Irving

Version 2 posted 01 February 2021

621

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Citations

Theoretical and Computational Chemistry

Working Paper

Kinetics and Thermodynamics of the Hydroxylation Products in the Photodegradation of the Herbicide Metolachlor

Zoi Salta, Agnie M. Kosmas, Oscar Ventura

Version 1 posted 05 December 2018

659

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Theoretical and Computational Chemistry

Working Paper

Isomerization and Fragmentation Reactions on the [C2SH4] Potential Energy Surface. The Metastable Thione-S-Methylide Isomer

Zoi Salta, Marc E. Segovia, Aline Katz, Nicola Tasinato, Vincenzo Barone, Oscar Ventura

Version 1 posted 02 December 2020

192

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Theoretical and Computational Chemistry

Working Paper

A Reinvestigation of the Deceptively Simple Reaction of Toluene with ●OH, and the Fate of the Benzyl Radical. I. a Combined Thermodynamic and Kinetic Study on the Competition Between ●OH Addition and Hydrogen Abstraction Reactions.

Zoi Salta, Agnie M. Kosmas, Marc E. Segovia, Martina Kieninger, Oscar Ventura, Vincenzo Barone

Version 1 posted 17 June 2019

607

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Physical Chemistry

Working Paper

Enthalpies of formation of the benzyloxyl, benzylperoxyl, hydroxyphenyl radicals and related species on the potential energy surface for the reaction of toluene with the hydroxyl radical

Oscar Ventura, Martina Kieninger, Zoi Salta, Agnie M. Kosmas, Vincenzo Barone

Version 2 posted 05 March 2019

1,343

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Theoretical and Computational Chemistry

Working Paper

Basis Set Effects in the Description of the Cl-O Bond in ClO and XClO Isomers (X=H,O,Cl) Using DFT and CCSD(T) Methods

Oscar Ventura, Kenneth Irving, Martina Kieninger

Version 1 posted 13 April 2018

894

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Citations

Theoretical and Computational Chemistry

Working Paper

Computational Evidence Suggests That 1-chloroethanol May Be an Intermediate in the Thermal Decomposition of 2-chloroethanol into Acetaldehyde and HCl

Zoi Salta, Agnie M. Kosmas, Oscar Ventura, Vincenzo Barone

Version 1 posted 21 January 2019

718

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Theoretical and Computational Chemistry

Working Paper

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.

Zoi Salta, Jacopo Lupi, Vincenzo Barone, Oscar Ventura

Version 1 posted 05 February 2020

522

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Theoretical and Computational Chemistry

Working Paper

Diffusion and Reptation Quantum Monte Carlo Study of the NaK Molecule

Marc E. Segovia, Oscar Ventura

Version 2 posted 24 August 2018

893

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Theoretical and Computational Chemistry

Working Paper

Theoretical Study of the Microhydration of 1-Chloro and 2-Chloro Ethanol as a Clue for Their Relative Propensity Toward Dehalogenation

George Petsis, Zoi Salta, Agnie M. Kosmas, Oscar Ventura

Version 1 posted 26 November 2018

689

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10 results in Oscar Ventura in Authors: Oscar Ventura

SVECV-f12: benchmark of a composite scheme for accurate and cost effective evaluation of reaction barriers.

Kinetics and Thermodynamics of the Hydroxylation Products in the Photodegradation of the Herbicide Metolachlor

Isomerization and Fragmentation Reactions on the [C2SH4] Potential Energy Surface. The Metastable Thione-S-Methylide Isomer

A Reinvestigation of the Deceptively Simple Reaction of Toluene with ●OH, and the Fate of the Benzyl Radical. I. a Combined Thermodynamic and Kinetic Study on the Competition Between ●OH Addition and Hydrogen Abstraction Reactions.

Enthalpies of formation of the benzyloxyl, benzylperoxyl, hydroxyphenyl radicals and related species on the potential energy surface for the reaction of toluene with the hydroxyl radical

Basis Set Effects in the Description of the Cl-O Bond in ClO and XClO Isomers (X=H,O,Cl) Using DFT and CCSD(T) Methods

Computational Evidence Suggests That 1-chloroethanol May Be an Intermediate in the Thermal Decomposition of 2-chloroethanol into Acetaldehyde and HCl

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.

Diffusion and Reptation Quantum Monte Carlo Study of the NaK Molecule

Theoretical Study of the Microhydration of 1-Chloro and 2-Chloro Ethanol as a Clue for Their Relative Propensity Toward Dehalogenation

10 results in Authors: Oscar Ventura