Molecular Reaction Dynamics by Theory

High-Level, First-Principles, Full-Dimensional Quantum Calculation of the Ro-vibrational Spectrum of the Simplest Criegee Intermediate (CH2OO)

2014

期刊 The Journal of Physical Chemistry Letters

作者 Jun Li · Stuart Carter · Joel M. Bowman · Richard Dawes · Daiqian Xie · Hua Guo

Imaging Dynamics on the F + H2O -> HF + OH Potential Energy Surfaces from Wells to Barriers

2014

期刊 Science

作者 R. Otto · J. Ma · A. W. Ray · J. S. Daluz · J. Li · H. Guo · R. E. Continetti

Mode Specificity and Product Energy Disposal in Unimolecular Reactions: Insights from the Sudden Vector Projection Model

2014

期刊 The Journal of Physical Chemistry A

作者 Jun Li · Hua Guo

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

2014

期刊 The Journal of Chemical Physics

作者 Hongwei Song · Jun Li · Hua Guo

Nine-dimensional quantum dynamics study of the H2+ NH2→ H + NH3reaction: a rigorous test of the sudden vector projection model

2014

期刊 Physical Chemistry Chemical Physics

作者 Hongwei Song · Jun Li · Minghui Yang · Yunpeng Lu · Hua Guo

Quantum and quasi-classical dynamics of the OH + CO → H + CO2reaction on a new permutationally invariant neural network potential energy surface

2014

期刊 The Journal of Chemical Physics

作者 Jun Li · Jun Chen · Dong H. Zhang · Hua Guo

Accurate Determination of Barrier Height and Kinetics for the F + H2O → HF + OH Reaction

2013

期刊 The Journal of Physical Chemistry A

作者 Thanh Lam Nguyen · Jun Li · Richard Dawes · John F. Stanton · Hua Guo

A new ab initio based global HOOH(13A″) potential energy surface for the O(3P) + H2O(X1A1) ↔ OH(X2Π) + OH(X2Π) reaction

2013

期刊 The Journal of Chemical Physics

作者 Jun Li · Hua Guo

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

2013

期刊 The Journal of Chemical Physics

作者 Jun Li · Yongle Li · Hua Guo

Effects of reactant internal excitation and orientation on dissociative chemisorption of H2O on Cu(111): Quasi-seven-dimensional quantum dynamics on a refined potential energy surface

2013

期刊 The Journal of Chemical Physics

作者 Bin Jiang · Jun Li · Daiqian Xie · Hua Guo

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

2013

期刊 Chem. Sci.

作者 Jun Li · Bin Jiang · Hua Guo

Iron cation catalyzed reduction of N2O by CO: gas-phase temperature dependent kinetics

2013

期刊 Physical Chemistry Chemical Physics

作者 Joshua J. Melko · Shaun G. Ard · Joseph A. Fournier · Jun Li · Nicholas S. Shuman · Hua Guo · Jürgen Troe · Albert A. Viggiano

Kinetic and dynamic studies of the Cl(2Pu) + H2O(X̃1A1) → HCl(X̃1Σ+) + OH(X̃2Π) reaction on an ab initio based full-dimensional global potential energy surface of the ground electronic state of ClH2O

2013

期刊 The Journal of Chemical Physics

作者 Jun Li · Richard Dawes · Hua Guo

Mode selectivity in methane dissociative chemisorption on Ni(111)

2013

期刊 Chemical Science

作者 Bin Jiang · Rui Liu · Jun Li · Daiqian Xie · Minghui Yang · Hua Guo

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

2013

期刊 The Journal of Chemical Physics

作者 Jun Li · Bin Jiang · Hua Guo

Quantum Manifestation of Roaming in H + MgH → Mg + H2: The Birth of Roaming Resonances

2013

期刊 The Journal of Physical Chemistry A

作者 Anyang Li · Jun Li · H. Guo

Quasi‐classical Trajectory Study of F+H2O→HF+OH Reaction: Influence of Barrier Height, Reactant Rotational Excitation, and Isotopic Substitution

2013

期刊 Chinese Journal of Chemical Physics

作者 Jun Li · Hua Guo

Quasi‐classical Trajectory Study of F+H2O→HF+OH Reaction: Influence of Barrier Height, Reactant Rotational Excitation, and Isotopic Substitution

2013

期刊 Chinese Journal of Chemical Physics

作者 Jun Li · Hua Guo

Rate coefficients and kinetic isotope effects of the X + CH4 → CH3 + HX (X = H, D, Mu) reactions from ring polymer molecular dynamics

2013

期刊 The Journal of Chemical Physics

作者 Yongle Li · Yury V. Suleimanov · Jun Li · William H. Green · Hua Guo

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

2013

期刊 Journal of the American Chemical Society

作者 Jun Li · Bin Jiang · Hua Guo

Spin-orbit corrected full-dimensional potential energy surfaces for the two lowest-lying electronic states of FH2O and dynamics for the F + H2O → HF + OH reaction

2013

期刊 The Journal of Chemical Physics

作者 Jun Li · Bin Jiang · Hua Guo

An ab initio based full-dimensional global potential energy surface for FH2O(X2A′) and dynamics for the F + H2O → HF + HO reaction

2012

期刊 The Journal of Chemical Physics

作者 Jun Li · Richard Dawes · Hua Guo

CO2Vibrational State Distributions From Quasi-Classical Trajectory Studies of the HO + CO → H + CO2Reaction and H + CO2Inelastic Collision

2012

期刊 The Journal of Physical Chemistry A

作者 Jose C. Corchado · Joaquin Espinosa-Garcia · Jun Li · Hua Guo

Communication: A chemically accurate global potential energy surface for the HO + CO → H + CO2 reaction

2012

期刊 The Journal of Chemical Physics

作者 Jun Li · Yimin Wang · Bin Jiang · Jianyi Ma · Richard Dawes · Daiqian Xie · Joel M. Bowman · Hua Guo

Investigations on the Kinetics for the Reaction Class of Hydrogen Abstractions from Substituted Cyclohexane by Hydrogen Atom

2012

期刊 Acta Chimica Sinica

作者 Suchuan Wang · Jun Li · Quan Zhu · Zerong Li · Xiangyuan Li

Kinetic study of the formation of triphenylene from the condensation of C12H10+C6H5

2012

期刊 Computational and Theoretical Chemistry

作者 Shaozhuan Xiong · Jun Li · Jingbo Wang · Zerong Li · Xiangyuan Li

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

期刊 The Journal of Physical Chemistry Letters

作者 Rui Liu · Minghui Yang · Gábor Czakó · Joel M. Bowman · Jun Li · Hua Guo

Quantum Dynamics of the HO + CO → H + CO2 Reaction on an Accurate Potential Energy Surface

2012

期刊 The Journal of Physical Chemistry Letters

作者 Jianyi Ma · Jun Li · Hua Guo

Quasi-classical trajectory study of the H + CO2 → HO + CO reaction on a new ab initio based potential energy surface

2012

期刊 The Journal of Chemical Physics

作者 Changjian Xie · Jun Li · Daiqian Xie · Hua Guo

Quasi-Classical Trajectory Study of the HO + CO → H + CO2Reaction on a New ab Initio Based Potential Energy Surface

2012

期刊 The Journal of Physical Chemistry A

作者 Jun Li · Changjian Xie · Jianyi Ma · Yimin Wang · Richard Dawes · Daiqian Xie · Joel M. Bowman · Hua Guo

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High-Level, First-Principles, Full-Dimensional Quantum Calculation of the Ro-vibrational Spectrum of the Simplest Criegee Intermediate (CH2OO)

Imaging Dynamics on the F + H2O -> HF + OH Potential Energy Surfaces from Wells to Barriers

Mode Specificity and Product Energy Disposal in Unimolecular Reactions: Insights from the Sudden Vector Projection Model

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

Nine-dimensional quantum dynamics study of the H2+ NH2→ H + NH3reaction: a rigorous test of the sudden vector projection model

Quantum and quasi-classical dynamics of the OH + CO → H + CO2reaction on a new permutationally invariant neural network potential energy surface

Accurate Determination of Barrier Height and Kinetics for the F + H2O → HF + OH Reaction

A new ab initio based global HOOH(13A″) potential energy surface for the O(3P) + H2O(X1A1) ↔ OH(X2Π) + OH(X2Π) reaction

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

Effects of reactant internal excitation and orientation on dissociative chemisorption of H2O on Cu(111): Quasi-seven-dimensional quantum dynamics on a refined potential energy surface

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

Iron cation catalyzed reduction of N2O by CO: gas-phase temperature dependent kinetics

Kinetic and dynamic studies of the Cl(2Pu) + H2O(X̃1A1) → HCl(X̃1Σ+) + OH(X̃2Π) reaction on an ab initio based full-dimensional global potential energy surface of the ground electronic state of ClH2O

Mode selectivity in methane dissociative chemisorption on Ni(111)

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

Quantum Manifestation of Roaming in H + MgH → Mg + H2: The Birth of Roaming Resonances

Quasi‐classical Trajectory Study of F+H2O→HF+OH Reaction: Influence of Barrier Height, Reactant Rotational Excitation, and Isotopic Substitution

Quasi‐classical Trajectory Study of F+H2O→HF+OH Reaction: Influence of Barrier Height, Reactant Rotational Excitation, and Isotopic Substitution

Rate coefficients and kinetic isotope effects of the X + CH4 → CH3 + HX (X = H, D, Mu) reactions from ring polymer molecular dynamics

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

Spin-orbit corrected full-dimensional potential energy surfaces for the two lowest-lying electronic states of FH2O and dynamics for the F + H2O → HF + OH reaction

An ab initio based full-dimensional global potential energy surface for FH2O(X2A′) and dynamics for the F + H2O → HF + HO reaction

CO2Vibrational State Distributions From Quasi-Classical Trajectory Studies of the HO + CO → H + CO2Reaction and H + CO2Inelastic Collision

Communication: A chemically accurate global potential energy surface for the HO + CO → H + CO2 reaction

Investigations on the Kinetics for the Reaction Class of Hydrogen Abstractions from Substituted Cyclohexane by Hydrogen Atom

Kinetic study of the formation of triphenylene from the condensation of C12H10+C6H5

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

Quantum Dynamics of the HO + CO → H + CO2 Reaction on an Accurate Potential Energy Surface

Quasi-classical trajectory study of the H + CO2 → HO + CO reaction on a new ab initio based potential energy surface

Quasi-Classical Trajectory Study of the HO + CO → H + CO2Reaction on a New ab Initio Based Potential Energy Surface