The HI + OH → H2O + I Reaction by First-Principles Molecular Dynamics: Stereodirectional and anti-Arrhenius Kinetics. - Nayara D. Coutinho; Valter H. Carvalho-Silva; Heibbe C. B. de Oliveira; Vincenzo Aquilanti (ICCSA (5), 2017)

Deformed transition-state theory: Deviation from Arrhenius behavior and application to bimolecular hydrogen transfer reaction rates in the tunneling regime. - Valter H. Carvalho-Silva; Vincenzo Aquilanti; Heibbe C. B. de Oliveira; Kleber C. Mundim (J. Comput. Chem., 2017)

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 Tunnel. - Nayara D. Coutinho; Vincenzo Aquilanti; Flávio O. Sanches-Neto; Eduardo C. Vaz; Valter H. Carvalho-Silva (ICCSA (5), 2018)

Kinetics of the OH+HCl→H2O+Cl reaction: Rate determining roles of stereodynamics and roaming and of quantum tunneling. - Nayara D. Coutinho; Flávio O. Sanches-Neto; Valter H. Carvalho-Silva; Heibbe C. B. de Oliveira; Luiz A. Ribeiro; Vincenzo Aquilanti (J. Comput. Chem., 2018)

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 Calculations. - Valter H. Carvalho-Silva; Eduardo C. Vaz; Nayara D. Coutinho; Hikaru Kobayashi; Yuki Kobayashi; Toshio Kasai; Federico Palazzetti; Andrea Lombardi; Vincenzo Aquilanti (ICCSA (6), 2019)