Valter H. Carvalho-Silva - researchr alias

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Viewing Publication 1 - 5 from 5

2019

The Increase of the Reactivity of Molecular Hydrogen with Hydroxyl Radical from the Gas Phase versus an Aqueous Environment: Quantum Chemistry and Transition State-Theory CalculationsValter H. Carvalho-Silva, Eduardo C. Vaz, Nayara D. Coutinho, Hikaru Kobayashi, Yuki Kobayashi, Toshio Kasai, Federico Palazzetti, Andrea Lombardi, Vincenzo Aquilanti. iccsa 2019: 450-459 [doi]

2018

First-Principles Molecular Dynamics and Computed Rate Constants for the Series of OH-HX Reactions (X = H or the Halogens): Non-Arrhenius Kinetics, Stereodynamics and Quantum TunnelNayara D. Coutinho, Vincenzo Aquilanti, Flávio O. Sanches-Neto, Eduardo C. Vaz, Valter H. Carvalho-Silva. iccsa 2018: 605-623 [doi]

Kinetics of the OH+HCl→H2O+Cl reaction: Rate determining roles of stereodynamics and roaming and of quantum tunnelingNayara D. Coutinho, Flávio O. Sanches-Neto, Valter H. Carvalho-Silva, Heibbe C. B. de Oliveira, Luiz A. Ribeiro, Vincenzo Aquilanti. jcc, 39(30):2508-2516, 2018. [doi]

2017

Deformed transition-state theory: Deviation from Arrhenius behavior and application to bimolecular hydrogen transfer reaction rates in the tunneling regimeValter H. Carvalho-Silva, Vincenzo Aquilanti, Heibbe C. B. de Oliveira, Kleber C. Mundim. jcc, 38(3):178-188, 2017. [doi]

2O + I Reaction by First-Principles Molecular Dynamics: Stereodirectional and anti-Arrhenius KineticsNayara D. Coutinho, Valter H. Carvalho-Silva, Heibbe C. B. de Oliveira, Vincenzo Aquilanti. iccsa 2017: 297-313 [doi]

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