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Physical Chemistry

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Theoretical and Computational Chemistry

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Martina Kieninger

4 results in Authors: Martina Kieninger

Theoretical and Computational Chemistry

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

900

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1

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Theoretical and Computational Chemistry

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

648

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1

Citations

Theoretical and Computational Chemistry

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

630

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Physical Chemistry

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

1,368

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