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Theoretical and Computational Chemistry

(4)

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(4)

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Marc E. Segovia

4 results in Authors: Marc E. Segovia

Theoretical and Computational Chemistry

Diffusion and Reptation Quantum Monte Carlo Study of the NaK Molecule

Marc E. Segovia, Oscar Ventura

Version 2 posted 24 August 2018

917

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Theoretical and Computational Chemistry

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

219

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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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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

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