The Role of Zero-Point Vibration and Reactant Attraction in Exothermic Bimolecular Reactions with Submerged Potential Barriers: Theoretical Studies of the R + HBr → RH + Br (R = CH3, HO) Systems

Beyond the normal mode picture: the importance of the reactant’s intramolecular mode coupling in quasiclassical trajectory simulations

(2021) Tibor Nagy et al.   MOLECULAR PHYSICS

Nonstatistical Reaction Dynamics

(2020) Bhumika Jayee et al.   Annual Review of Physical Chemistry

Flame Inhibition Chemistry: Rate Coefficients of the Reactions of HBr with CH3 and OH Radicals at High Temperatures Determined by Quasiclassical Trajectory Calculations

(2018) Szabolcs Góger et al.   ENERGY & FUELS

Breakdown of the vibrationally adiabatic approximation in the early-barrier CH3 + HBr → CH4 + Br reaction

(2017) Yan Wang et al.   THEORETICAL CHEMISTRY ACCOUNTS

Quantum dynamics study of energy requirement on reactivity for the HBr + OH reaction with a negative-energy barrier

(2017) Yuping Wang et al.   Scientific Reports

Oscillatory reaction cross sections caused by normal mode sampling in quasiclassical trajectory calculations

(2016) Tibor Nagy et al.   JOURNAL OF CHEMICAL PHYSICS

Dynamics of the O-Atom Exchange Reaction 16O(3P) + 18O18O(3Σg–) → 16O18O(3Σg–) + 18O(3P) at Hyperthermal Energies

(2016) Sridhar A. Lahankar et al.   JOURNAL OF PHYSICAL CHEMISTRY A

A Quasiclassical Trajectory Study of the Reaction of H Atoms with O2(1Δg)

(2015) Péter Szabó et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Mode Specificity in the HCl + OH → Cl + H2O Reaction: Polanyi’s Rules vs Sudden Vector Projection Model

(2015) Hongwei Song et al.   JOURNAL OF PHYSICAL CHEMISTRY A

The Sudden Vector Projection Model for Reactivity: Mode Specificity and Bond Selectivity Made Simple

(2014) Hua Guo et al.   ACCOUNTS OF CHEMICAL RESEARCH

Mode specificity in the HF + OH → F + H2O reaction

(2014) Hongwei Song et al.   JOURNAL OF CHEMICAL PHYSICS

Reaction Dynamics of Methane with F, O, Cl, and Br on ab Initio Potential Energy Surfaces

(2014) Gábor Czakó et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Quasiclassical Trajectory Calculations of the Rate Constant of the OH + HBr → Br + H2O Reaction Using a Full-Dimensional Ab Initio Potential Energy Surface Over the Temperature Range 5 to 500 K

(2014) Antonio G. S. de Oliveira-Filho et al.   Journal of Physical Chemistry Letters

Spin–orbit corrected potential energy surface features for the I (2P3/2) + H2O → HI + OH forward and reverse reactions

(2014) Yanjun Hao et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Anchoring the potential energy surface for the Br + H2O → HBr + OH reaction

(2014) Meiling Zhang et al.   THEORETICAL CHEMISTRY ACCOUNTS

Resonances in the Entrance Channel of the Elementary Chemical Reaction of Fluorine and Methane

(2013) Till Westermann et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Communication: Covalent nature of X⋯H2O (X = F, Cl, and Br) interactions

(2013) Jun Li et al.   JOURNAL OF CHEMICAL PHYSICS

Accurate ab initio potential energy surface, thermochemistry, and dynamics of the Br(2P, 2P3/2) + CH4 → HBr + CH3 reaction

(2013) Gábor Czakó   JOURNAL OF CHEMICAL PHYSICS

Relative efficacy of vibrational vs. translational excitation in promoting atom-diatom reactivity: Rigorous examination of Polanyi's rules and proposition of sudden vector projection (SVP) model

(2013) Bin Jiang et al.   JOURNAL OF CHEMICAL PHYSICS

Communication: Some critical features of the potential energy surface for the Cl + H2O → HCl + OH forward and reverse reactions

(2013) Yundong Guo et al.   JOURNAL OF CHEMICAL PHYSICS

Quantum dynamics of complex-forming bimolecular reactions

(2012) H. Guo   INTERNATIONAL REVIEWS IN PHYSICAL CHEMISTRY

Bimolecular Reactions of Vibrationally Excited Molecules. Roaming Atom Mechanism at Low Kinetic Energies

(2012) Ákos Bencsura et al.   JOURNAL OF PHYSICAL CHEMISTRY A

The entrance complex, transition state, and exit complex for the F + H2O → HF + OH reaction. Definitive predictions. Comparison with popular density functional methods

(2012) Guoliang Li et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Enhancement of bimolecular reactivity by a pre-reaction van der Waals complex: the case of F + H2O → HF + HO

(2012) Jun Li et al.   Chemical Science

Roaming Radicals

(2011) Joel M. Bowman et al.   Annual Review of Physical Chemistry

Collision energy dependence for the Br formation in the reaction of OD+HBr

(2009) Dock-Chil Che et al.   PHYSICA SCRIPTA

Classical trajectory simulations of post-transition state dynamics

(2008) Upakarasamy Lourderaj et al.   INTERNATIONAL REVIEWS IN PHYSICAL CHEMISTRY

Negative collision energy dependence of Br formation in the OH + HBr reaction

(2007) Dock-Chil Che et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS