Molecular Reaction Dynamics by Theory

Accurate Global Potential Energy Surfaces for the H + CH3OH Reaction by Neural Network Fitting with Permutation Invariance

2020

期刊 The Journal of Physical Chemistry A

作者 Dandan Lu · Jörg Behler · Jun Li

An accurate potential energy surface and ring polymer molecular dynamics study of the Cl + CH4 → HCl + CH3 reaction

2020

期刊 Physical Chemistry Chemical Physics

作者 Yang Liu · Jun Li

Capture of the Sulfur Monoxide–Hydroxyl Radical Complex

2020

期刊 Journal of the American Chemical Society

作者 Changyun Chen · Bo Lu · Xiaofang Zhao · Weiyu Qian · Jie Liu · Tarek Trabelsi · Joseph S. Francisco · Jie Qin · Jun Li · Lina Wang · Xiaoqing Zeng

Comprehensive Investigations of the Cl + CH 3 OH → HCl + CH 3 O/CH 2 OH Reaction: Validation of Experiment and Dynamic Insights

2020

期刊 CCS Chemistry

作者 Dandan Lu · Jun Li · Hua Guo

Correction: Kinetics and dynamics of the C(3P) + H2O reaction on a full-dimensional accurate triplet state potential energy surface

2020

期刊 Physical Chemistry Chemical Physics

作者 Jun Li · Changjian Xie · Hua Guo

Exceptional levofloxacin removal using biochar-derived porous carbon sheets: Mechanisms and density-functional-theory calculation

2020

期刊 Chemical Engineering Journal

作者 Dongxu Yang · Jun Li · Liang Luo · Ruoyu Deng · Qiang He · Yi Chen

High-Fidelity Potential Energy Surfaces for Gas Phase and Gas-Surface Scattering Processes from Machine Learning

2020

期刊 The Journal of Physical Chemistry Letters

作者 Bin Jiang · Jun Li · Hua Guo

Mode Specificity in the OH + HO2 → H2O + O2 Reaction: Enhancement of Reactivity by Exciting a Spectator Mode

2020

期刊 Journal of the American Chemical Society

作者 Yang Liu · Hongwei Song · Daiqian Xie · Jun Li · Hua Guo

Reaction pathways and kinetics study on a syngas combustion system: CO + HO2 in an H2O environment

2020

期刊 Physical Chemistry Chemical Physics

作者 Wenrui Li · Yanlei Shang · Hongbo Ning · Jun Li · Sheng-Nian Luo

Ro-vibrational spectra of the simplest deuterated criegee intermediate CD2OO

2020

期刊 Chinese Journal of Chemical Physics

作者 Jun Li

A critical comparison of neural network potentials for molecular reaction dynamics with exact permutation symmetry

2019

期刊 Physical Chemistry Chemical Physics

作者 Jun Li · Kaisheng Song · Jörg Behler

An accurate full-dimensional permutationally invariant potential energy surface for the interaction between H2O and CO

2019

期刊 Physical Chemistry Chemical Physics

作者 Yang Liu · Jun Li

Anomalous kinetics of the reaction between OH and HO2 on an accurate triplet state potential energy surface

2019

期刊 Physical Chemistry Chemical Physics

作者 Yang Liu · Mengna Bai · Hongwei Song · Daiqian Xie · Jun Li

Photoelectron–Photofragment Coincidence Studies on the Dissociation Dynamics of the OH–CH4 Complex

2019

期刊 The Journal of Physical Chemistry A

作者 Yanice Benitez · Dandan Lu · Katharine G. Lunny · Jun Li · Hua Guo · Robert E. Continetti

Quantum dynamical investigation of product state distributions of the F + CH3OH → HF + CH3O reaction via photodetachment of the F−(HOCH3) anion

2019

期刊 The Journal of Chemical Physics

作者 Lifen Guo · Jun Li · Jianyi Ma · Hua Guo

Rate coefficients and branching ratio for multi-channel hydrogen abstractions from CH3OH by F

2019

期刊 Chinese Journal of Chemical Physics

作者 Dan-Dan Lu · Chang-Jian Xie · Jun Li · Hua Guo

Ring-polymer molecular dynamics studies of thermal rate coefficients for reaction F + H2O → HF + OH

2019

期刊 Chinese Journal of Chemical Physics

作者 Jun Li

Stereodynamical control of product branching in multi-channel barrierless hydrogen abstraction of CH3OH by F

2019

期刊 Chemical Science

作者 Dandan Lu · Jun Li · Hua Guo

Theoretical Study for the Ground Electronic State of the Reaction OH + SO → H + SO2

2019

期刊 The Journal of Physical Chemistry A

作者 Jie Qin · Yang Liu · Dandan Lu · Jun Li

Classical Trajectory Study of Collision Energy Transfer between Ne and C2H2 on a Full Dimensional Accurate Potential Energy Surface

2018

期刊 The Journal of Physical Chemistry A

作者 Yang Liu · Yin Huang · Jianyi Ma · Jun Li

Energy-Saving Reduced-Pressure Extractive Distillation with Heat Integration for Separating the Biazeotropic Ternary Mixture Tetrahydrofuran–Methanol–Water

2018

期刊 Industrial & Engineering Chemistry Research

作者 Jinglian Gu · Xinqiang You · Changyuan Tao · Jun Li · Vincent Gerbaud

Kinetics studies of the F + HCl → HF + Cl reaction on an accurate potential energy surface

2018

期刊 Chemical Physics Letters

作者 Dandan Lu · Ying Zhang · Jun Li

Quasi-classical dynamics investigations of the F + D 2 O → DF + OD reaction on a full dimensional accurate potential energy surface

2018

期刊 Computational and Theoretical Chemistry

作者 Aike Liu · Chunni Xie · Jun Li

Thermal Rate Coefficients and Kinetic Isotope Effects for the Reaction OH + CH4 → H2O + CH3 on an ab Initio-Based Potential Energy Surface

2018

期刊 The Journal of Physical Chemistry A

作者 Jun Li · Hua Guo

Tracking the energy flow in the hydrogen exchange reaction OH + H2O → H2O + OH

2018

期刊 Physical Chemistry Chemical Physics

作者 Yongfa Zhu · Leilei Ping · Mengna Bai · Yang Liu · Hongwei Song · Jun Li · Minghui Yang

Effects of vibrational excitation on the F + H2O → HF + OH reaction: dissociative photodetachment of overtone-excited [F–H–OH]−

2017

期刊 Chem. Sci.

作者 Amelia W. Ray · Jianyi Ma · Rico Otto · Jun Li · Hua Guo · Robert E. Continetti

Feshbach resonances in the exit channel of the F + CH3OH → HF + CH3O reaction observed using transition-state spectroscopy

2017

期刊 Nature Chemistry

作者 Marissa L. Weichman · Jessalyn A. Devine · Mark C. Babin · Jun Li · Lifen Guo · Jianyi Ma · Hua Guo · Daniel M. Neumark

Kinetics and dynamics of the C(3P) + H2O reaction on a full-dimensional accurate triplet state potential energy surface

2017

期刊 Physical Chemistry Chemical Physics

作者 Jun Li · Changjian Xie · Hua Guo

Quantum and quasiclassical dynamics of the multi-channel H + H2S reaction

2017

期刊 The Journal of Chemical Physics

作者 Ji Qi · Dandan Lu · Hongwei Song · Jun Li · Minghui Yang

Quasi-classical trajectory studies on the full-dimensional accurate potential energy surface for the OH + H2O = H2O + OH reaction

2017

期刊 Physical Chemistry Chemical Physics

作者 Mengna Bai · Dandan Lu · Jun Li

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Accurate Global Potential Energy Surfaces for the H + CH3OH Reaction by Neural Network Fitting with Permutation Invariance

An accurate potential energy surface and ring polymer molecular dynamics study of the Cl + CH4 → HCl + CH3 reaction

Capture of the Sulfur Monoxide–Hydroxyl Radical Complex

Comprehensive Investigations of the Cl + CH 3 OH → HCl + CH 3 O/CH 2 OH Reaction: Validation of Experiment and Dynamic Insights

Correction: Kinetics and dynamics of the C(3P) + H2O reaction on a full-dimensional accurate triplet state potential energy surface

Exceptional levofloxacin removal using biochar-derived porous carbon sheets: Mechanisms and density-functional-theory calculation

High-Fidelity Potential Energy Surfaces for Gas Phase and Gas-Surface Scattering Processes from Machine Learning

Mode Specificity in the OH + HO2 → H2O + O2 Reaction: Enhancement of Reactivity by Exciting a Spectator Mode

Reaction pathways and kinetics study on a syngas combustion system: CO + HO2 in an H2O environment

Ro-vibrational spectra of the simplest deuterated criegee intermediate CD2OO

A critical comparison of neural network potentials for molecular reaction dynamics with exact permutation symmetry

An accurate full-dimensional permutationally invariant potential energy surface for the interaction between H2O and CO

Anomalous kinetics of the reaction between OH and HO2 on an accurate triplet state potential energy surface

Photoelectron–Photofragment Coincidence Studies on the Dissociation Dynamics of the OH–CH4 Complex

Quantum dynamical investigation of product state distributions of the F + CH3OH → HF + CH3O reaction via photodetachment of the F−(HOCH3) anion

Rate coefficients and branching ratio for multi-channel hydrogen abstractions from CH3OH by F

Ring-polymer molecular dynamics studies of thermal rate coefficients for reaction F + H2O → HF + OH

Stereodynamical control of product branching in multi-channel barrierless hydrogen abstraction of CH3OH by F

Theoretical Study for the Ground Electronic State of the Reaction OH + SO → H + SO2

Classical Trajectory Study of Collision Energy Transfer between Ne and C2H2 on a Full Dimensional Accurate Potential Energy Surface

Energy-Saving Reduced-Pressure Extractive Distillation with Heat Integration for Separating the Biazeotropic Ternary Mixture Tetrahydrofuran–Methanol–Water

Kinetics studies of the F + HCl → HF + Cl reaction on an accurate potential energy surface

Quasi-classical dynamics investigations of the F + D 2 O → DF + OD reaction on a full dimensional accurate potential energy surface

Thermal Rate Coefficients and Kinetic Isotope Effects for the Reaction OH + CH4 → H2O + CH3 on an ab Initio-Based Potential Energy Surface

Tracking the energy flow in the hydrogen exchange reaction OH + H2O → H2O + OH

Effects of vibrational excitation on the F + H2O → HF + OH reaction: dissociative photodetachment of overtone-excited [F–H–OH]−

Feshbach resonances in the exit channel of the F + CH3OH → HF + CH3O reaction observed using transition-state spectroscopy

Kinetics and dynamics of the C(3P) + H2O reaction on a full-dimensional accurate triplet state potential energy surface

Quantum and quasiclassical dynamics of the multi-channel H + H2S reaction

Quasi-classical trajectory studies on the full-dimensional accurate potential energy surface for the OH + H2O = H2O + OH reaction