Mode specificity in the OH + CHD3 reaction: Reduced-dimensional quantum and quasi-classical studies on an ab initio based full-dimensional potential energy surface

Recent Advances in Quantum Dynamics of Bimolecular Reactions

(2016) Dong H. Zhang et al.   Annual Review of Physical Chemistry

Communication: An accurate full 15 dimensional permutationally invariant potential energy surface for the OH + CH4 → H2O + CH3 reaction

(2015) Jun Li et al.   JOURNAL OF CHEMICAL PHYSICS

Perspective: Vibrational-induced steric effects in bimolecular reactions

(2015) Kopin Liu   JOURNAL OF CHEMICAL PHYSICS

From ab Initio Potential Energy Surfaces to State-Resolved Reactivities: X + H2O ↔ HX + OH [X = F, Cl, and O(3P)] Reactions

(2015) Jun Li 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

Product Translational and Vibrational Distributions for the OH/OD + CH4/CD4 Reactions from Quasiclassical Trajectory Calculations. Comparison with Experiment.

(2015) Joaquin Espinosa-Garcia et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Recrossing and Tunneling in the Kinetics Study of the OH + CH4 → H2O + CH3 Reaction

(2015) Yury V. Suleimanov et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Energy efficiency in surmounting the central energy barrier: a quantum dynamics study of the OH + CH3 → O + CH4 reaction

(2015) Pengxiu Yan et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

On the energy-dependence of the excitation functions of the H+CH4 and H+CD4 reactions

(2015) J. Espinosa-Garcia et al.   Computational and Theoretical Chemistry

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

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

Effects of reactant rotation on the dynamics of the OH + CH4 → H2O + CH3 reaction: A six-dimensional study

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

Effects of reagent rotational excitation on the H + CHD3 → H2 + CD3 reaction: A seven dimensional time-dependent wave packet study

(2014) Zhaojun Zhang et al.   JOURNAL OF CHEMICAL PHYSICS

Rotational mode specificity in the Cl + CHD3 → HCl + CD3 reaction

(2014) Rui Liu 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

Mode Specificity, Bond Selectivity, and Product Energy Disposal in X + CH4/CHD3(X=H, F, O(3P), Cl, and OH) Hydrogen Abstraction Reactions: Perspective from Sudden Vector Projection Model

(2014) Bin Jiang et al.   JOURNAL OF THE CHINESE CHEMICAL SOCIETY

A comparison study of the H + CH4 and H + SiH4 reactions with eight-dimensional quantum dynamics: normal mode versus local mode in the reactant molecule vibration

(2014) Yan Wang et al.   THEORETICAL CHEMISTRY ACCOUNTS

Communication: Full dimensional quantum rate coefficients and kinetic isotope effects from ring polymer molecular dynamics for a seven-atom reaction OH + CH4 → CH3 + H2O

(2013) Joshua W. Allen et al.   JOURNAL OF CHEMICAL PHYSICS

Six-dimensional and seven-dimensional quantum dynamics study of the OH + CH4 → H2O + CH3 reaction

(2013) Hongwei Song et al.   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

Permutation invariant polynomial neural network approach to fitting potential energy surfaces. II. Four-atom systems

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

Permutation invariant polynomial neural network approach to fitting potential energy surfaces

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

Reactant Vibrational Excitations Are More Effective than Translational Energy in Promoting an Early-Barrier Reaction F + H2O → HF + OH

(2013) Jun Li et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Control of Mode/Bond Selectivity and Product Energy Disposal by the Transition State: X + H2O (X = H, F, O(3P), and Cl) Reactions

(2013) Bin Jiang et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Quantum dynamics of complex-forming bimolecular reactions

(2012) H. Guo   INTERNATIONAL REVIEWS IN PHYSICAL CHEMISTRY

An eight-dimensional quantum mechanical Hamiltonian for X + YCZ3 system and its applications to H + CH4 reaction

(2012) Rui Liu et al.   JOURNAL OF CHEMICAL PHYSICS

Quantum instanton calculation of rate constant for CH4 + OH → CH3 + H2O reaction: Torsional anharmonicity and kinetic isotope effect

(2012) Wenji Wang et al.   JOURNAL OF CHEMICAL PHYSICS

Theoretical Study of the Validity of the Polanyi Rules for the Late-Barrier Cl + CHD3 Reaction

(2012) Zhaojun Zhang et al.   Journal of Physical Chemistry Letters

Mode Selectivity for a “Central” Barrier Reaction: Eight-Dimensional Quantum Studies of the O(3P) + CH4 → OH + CH3 Reaction on an Ab Initio Potential Energy Surface

(2012) Rui Liu et al.   Journal of Physical Chemistry Letters

Effects of reagent vibrational excitation on the dynamics of the H + CHD3 → H2 + CD3 reaction: A seven-dimensional time-dependent wave packet study

(2011) Yong Zhou et al.   JOURNAL OF CHEMICAL PHYSICS

Highly Accurate First-Principles Benchmark Data Sets for the Parametrization and Validation of Density Functional and Other Approximate Methods. Derivation of a Robust, Generally Applicable, Double-Hybrid Functional for Thermochemistry and Thermochemical Kinetics†

(2008) Amir Karton et al.   JOURNAL OF PHYSICAL CHEMISTRY A