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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.

, , , , , , , , and . ICCSA (6), volume 11624 of Lecture Notes in Computer Science, page 450-459. Springer, (2019)

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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., , , , , , , , and . ICCSA (6), volume 11624 of Lecture Notes in Computer Science, page 450-459. Springer, (2019)Kinetics of the OH+HCl→H2O+Cl reaction: Rate determining roles of stereodynamics and roaming and of quantum tunneling., , , , , and . Journal of Computational Chemistry, 39 (30): 2508-2516 (2018)The HI + OH → H2O + I Reaction by First-Principles Molecular Dynamics: Stereodirectional and anti-Arrhenius Kinetics., , , and . ICCSA (5), volume 10408 of Lecture Notes in Computer Science, page 297-313. Springer, (2017)Deformed transition-state theory: Deviation from Arrhenius behavior and application to bimolecular hydrogen transfer reaction rates in the tunneling regime., , , and . Journal of Computational Chemistry, 38 (3): 178-188 (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., , , , and . ICCSA (5), volume 10964 of Lecture Notes in Computer Science, page 605-623. Springer, (2018)