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

Coutinho, Nayara D. ; Aquilanti, Vincenzo ; Sanches-Neto, Flávio O. ; Vaz, Eduardo C. ; Carvalho-Silva, Valter H.

Computational Science and Its Applications – ICCSA 2018, p.605-623 [Periódico revisado por pares]

Cham: Springer International Publishing

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