刘新国｜山东师范大学｜学者主页

2026

Gaussian accelerated molecular dynamics uncovers binding mechanism differences between small-molecule inhibitors and Grp94/Hsp90α: elucidating small molecules' selectivity for Grp94.

Heng Zhang, En-Hong Liu, Jian-Zhong Chen, Xinguo Liu

Physical Chemistry, Chemical Physics - PCCP

DOI

2025

Dissecting the Molecular Mechanism Concerning Conformational Changes of SARS‐CoV‐2 Main Protease Mediated by Binding of Natural Phytochemicals via Molecular Dynamics Simulations

Chaoyue Jia, Yanqi Sun, Jianzhong Chen, Xinguo Liu

ChemistrySelect

DOI

2025

Molecular mechanism of phosphorylation-mediated impacts on the conformation dynamics of ligand-bound BACE1 probed by Gaussian accelerated molecular dynamics.

Chaoyue Jia, Yanqi Sun, Jian-Zhong Chen, Xinguo Liu

Physical Chemistry, Chemical Physics - PCCP

DOI

2024

Accelerated molecular dynamics study of the interaction mechanism between small molecule inhibitors and phosphoglycerate mutase 1.

Yanqi Sun, Chaoyue Jia, Shaolong Zhang, Qinggang Zhang, Jian-Zhong Chen, Xinguo Liu

Physical Chemistry, Chemical Physics - PCCP

DOI

2023

抑制剂对溴结构域蛋白4的两个溴结构域选择机制的多副本分子动力学模拟和自由能分析（英文）

李梦，刘新国，张少龙，孙嘉豪，张庆刚，陈建中

Chinese Journal of Chemical Physics

2023

Molecular insights and optimization strategies for the competitive binding of engineered ACE2 proteins: a multiple replica molecular dynamics study.

Jiahao Sun, Xinguo Liu, Shaolong Zhang, Meng Li, Qinggang Zhang, Jian-Zhong Chen

Physical Chemistry, Chemical Physics - PCCP

DOI

2023

Insights into the selectivity of a brain-penetrant CDK4/6 vs CDK1/2 inhibitor for glioblastoma used in multiple replica molecular dynamics simulations

Jiahao Sun, Shan-Shan Liang, Xinguo Liu, Shaolong Zhang, Meng Li, Qinggang Zhang, Jian-Zhong Chen

Journal of Biomolecular Structure and Dynamics

DOI

2022

Deciphering the binding mechanism of inhibitors of the SARS-CoV-2 main protease through multiple replica accelerated molecular dynamics simulations and free energy landscapes.

Meng Li, Xinguo Liu, Shaolong Zhang, Shan-shan Liang, Qinggang Zhang, Jian-Zhong Chen

Physical Chemistry, Chemical Physics - PCCP

DOI

2022

Free Energy Profiles Relating With Conformational Transition of the Switch Domains Induced by G12 Mutations in GTP-Bound KRAS

Jian-Zhong Chen, Shaolong Zhang, Qingkai Zeng, Wei Wang, Qinggang Zhang, Xinguo Liu

Frontiers in Molecular Biosciences

DOI

2022

Binding mechanism of inhibitors to SARS-CoV-2 main protease deciphered by multiple replica molecular dynamics simulations.

Shan-shan Liang, Xinguo Liu, Shaolong Zhang, Meng Li, Qinggang Zhang, Jian-Zhong Chen

Physical Chemistry, Chemical Physics - PCCP

DOI

2021

Molecular mechanism concerning conformational changes of CDK2 mediated by binding of inhibitors using molecular dynamics simulations and principal component analysis

S.S. Liang, Xinguo Liu, Yue Cui, Shaowei Zhang, Q.G. Zhang, J.Z. Chen

SAR and QSAR in environmental research

DOI

2021

Mutation-Induced Impacts on the Switch Transformations of the GDP- and GTP-Bound K-Ras: Insights from Multiple Replica Gaussian Accelerated Molecular Dynamics and Free Energy Analysis

Jian-Zhong Chen, Shaolong Zhang, W. Wang, Laixue Pang, Qinggang Zhang, Xinguo Liu

Journal of Chemical Information and Modeling

DOI

2021

Binding of Inhibitors to BACE1 Affected by pH-Dependent Protonation: An Exploration from Multiple Replica Gaussian Accelerated Molecular Dynamics and MM-GBSA Calculations.

Jian-Zhong Chen, Shaolong Zhang, Wen Wang, Hai-Bo Sun, Qinggang Zhang, Xinguo Liu

ACS Chemical Neuroscience

DOI

2019

抑制剂RVX08、SF2535、RVXOH与BRD4蛋白第一结构域结合模式的分子动力学研究

孙鲁艳，苏静，闫芳芳，刘新国，张少龙

《山东师范大学学报(自然科学版)》

2019

Molecular mechanism with regard to the binding selectivity of inhibitors toward FABP5 and FABP7 explored by multiple short molecular dynamics simulations and free energy analyses

Jianzhong Chen, Jianzhong Chen, Xinguo Liu, Shaolong Zhang, Junxiao Chen, Junxiao Chen, Haibo Sun, Lin Zhang, Qinggang Zhang

Physical Chemistry Chemical Physics

DOI

2019

Understanding conformational diversity of heat shock protein 90 (HSP90) and binding features of inhibitors to HSP90 via molecular dynamics simulations

Fangfang Yan, Xinguo Liu, Shaolong Zhang, Qinggang Zhang, Jianzhong Chen

Chemical Biology & Drug Design

DOI

2019

The effects of collision energy and isotope on stereodynamics for the reactions O+H2/D2/T2

Yanjie Wang, Xinguo Liu, Hong-Zheng Li, Qi Li, Jia-Wu Chen, Qinggang Zhang

2019

H+LiH及其同位素替代D+LiD反应的动力学研究

Lu-Yang Sun, Xinguo Liu

DOI

2018

Insight into selective mechanism of class of I‐BRD9 inhibitors toward BRD9 based on molecular dynamics simulations

Jing Su, Xinguo Liu, Shaolong Zhang, Fangfang Yan, Qinggang Zhang, Jianzhong Chen

Chemical Biology & Drug Design

DOI

2018

Effect of double mutations T790M/L858R on conformation and drug-resistant mechanism of epidermal growth factor receptor explored by molecular dynamics simulations

Fangfang Yan, Xinguo Liu, Shaolong Zhang, Jing Su, Qinggang Zhang, Jianzhong Chen

RSC Advances

DOI

2018

Influences of the low collision energies and isotopic variants on the stereodynamics for reactions Li+DF/TF→LiF+D/T

X. Zhuang, Ju‐Beom Song, Lu-Yan Sun, Tiantian Wang, Xinguo Liu

DOI

2018

Computational revelation of binding mechanisms of inhibitors to endocellular protein tyrosine phosphatase 1B using molecular dynamics simulations

Fangfang Yan, Xinguo Liu, Shaolong Zhang, J. Su, Qinggang Zhang, Jian-Zhong Chen

Journal of Biomolecular Structure and Dynamics

DOI

2018

A new potential energy surface and state-to-state quantum dynamics of the Li  +  HF → H  +  LiF reaction

Xinguo Liu, Chang-Jian Xie, Hua Guo

Chemistry Physics

DOI

2018

State-to-state quantum dynamics of the H + LiF → Li + HF reaction on an accurate ab initio potential energy surface

Chang-Jian Xie, Xinguo Liu, Hua Guo

Chemistry Physics

DOI

2018

A computational insight into binding modes of inhibitors XD29, XD35, and XD28 to bromodomain-containing protein 4 based on molecular dynamics simulations

J. Su, Xinguo Liu, Shaolong Zhang, Fangfang Yan, Qinggang Zhang, Jian-Zhong Chen

Journal of Biomolecular Structure and Dynamics

DOI

2018

Electrostatic interaction-mediated conformational changes of adipocyte fatty acid binding protein probed by molecular dynamics simulation

Fangfang Yan, Xinguo Liu, Shaolong Zhang, J. Su, Qinggang Zhang, Jian-Zhong Chen

Journal of Biomolecular Structure and Dynamics

DOI

2018

Molecular Dynamics Exploration of Selectivity of Dual Inhibitors 5M7, 65X, and 65Z toward Fatty Acid Binding Proteins 4 and 5

Fangfang Yan, Xinguo Liu, Shaolong Zhang, Jing Su, Qinggang Zhang, Jian-Zhong Chen

International Journal of Molecular Sciences

DOI

2018

Binding difference of inhibitors ACD and TDZ to A-FABP revealed by molecular dynamics simulations

Fangfang Yan, Xinguo Liu, Shaolong Zhang, J. Su, Qinggang Zhang, Jian-Zhong Chen

DOI

2018

Probing the rate-determining region of the potential energy surface for a prototypical ion–molecule reaction

Chang-Jian Xie, Xinguo Liu, Brendan C. Sweeny, T. M. Miller, S. Ard, N. Shuman, A. Viggiano, Hua Guo

Philosophical Transactions of the Royal Society A: Mathematical, Physical and Engineering Sciences

DOI

2017

A theoretical insight into selectivity of inhibitors toward two domains of bromodomain‐containing protein 4 using molecular dynamics simulations

Jing Su, Xinguo Liu, Shaolong Zhang, Fangfang Yan, Qinggang Zhang, Jianzhong Chen

Chemical Biology & Drug Design

DOI

2016

低衝突エネルギーでLI+HF(V=0-3,J=0-40)→LIF+H反応の立体動力学的研究を行った。【JST・京大機械翻訳】

Hong-Zheng Li, Xinguo Liu, Yan-Jie Wang, Qi Li

2016

低碰撞能下Li+HF(v=0－3，j=0－40)→LiF+H反应的立体动力学研究

李红征，刘新国，王艳洁，李琦

《计算物理》

2015

Stereodynamics Study of Li+HF→LiF+H Reactions on X2A′ Potential Energy Surface at Collision Energies below 5.00 kcal/mol

Hong-Zheng Li, Xinguo Liu, Rui-Shan Tan, Mei Hu

DOI

2013

Li＋HF（v = 0–3, j = 0）→LiF＋H 反应的立体动力学理论研究

Rui-Shan Tan, Xinguo Liu, Mei Hu

2013

Influence of collision energy and reagent vibrational excitation on the stereodynamics of reaction Ar+H 2 + →ArH + +H

Mei Hu, Xinguo Liu, Rui-Shan Tan

DOI

2013

Time-dependent quantum wave packet study of the Ar+H2+→ArH(+)+H reaction on a new ab initio potential energy surface for the ground electronic state (1(2)A').

Mei Hu, Wen-Wu Xu, Xinguo Liu, Rui-Shan Tan, Hong-Zheng Li

Journal of Chemical Physics

DOI

2012

A detailed study on stereodynamics of He+H2+(v=1, j=1) reaction with quasi-classical trajectory calculations

Xinguo Liu, Lianqin Zhao, Qinggang Zhang

Science China Physics Mechanics and Astronomy

DOI

2012

Stereodynamics Study of Li+HF/DF/TF→LiF+H/D/T Reactions on X2 A′ Potential Energy Surface

Rui-Shan Tan, Xinguo Liu, Mei Hu

DOI

2012

Stereodynamics study of the O+ + D2 (υ = 0, j = 0–2) → OD+ + D reaction

Jia-Wu Chen, Xinguo Liu, Qinggang Zhang

DOI

2012

Stereodynamics study of Li+HF(v=0~3, j=0) →LiF+H reaction

Rui-Shan Tan, Xinguo Liu, Mei Hu

DOI

2011

反应物振动激发对反应O++DH（v=0,1,2,3,j=0）→OD++H影响的准经典轨线研究

孙海竹，刘新国，刘会荣

《化学学报》

2011

Effect of Collision Energy on the Reactivity O++T2 → OT++T by the Quasiclassical Trajectory Method

Jia-Wu Chen, Xinguo Liu, Hai-zhu Sun, Qinggang Zhang

DOI

2010

分子动力学模拟和自由能计算研究孕酮和孕酮受体蛋白的结合模式(英文)

扈国栋，张少龙，刘新国，张庆刚

《原子与分子物理学报》

2010

A computational analysis of the binding model of MDM2 with inhibitors

Guodong Hu, Dunyou Wang, Xinguo Liu, Qinggang Zhang

J. Comput. Aided Mol. Des.

DOI

2010

Quasi-Classical Trajectory Study on Ar+H2+/D2+/T2+ Reactions

Hui-Rong Liu, Xinguo Liu, Hai-zhu Sun, Qinggang Zhang

DOI

2010

THE EFFECT OF VIBRATIONAL EXCITATION OF THE REACTION O(3P) + HCl → OH + Cl FOR THE 3A″ ELECTRONIC STATES

Hui-Rong Liu, Xinguo Liu, Tong Zhu, Hai-Zhu Sun, Qinggang Zhang

DOI

2010

Molecular dynamics and free energy calculation study progesterone binding to human progesterone receptor ligand-binding domain

Guo-Dong Hu, Shaolong Zhang, Xinguo Liu, Qinggang Zhang

2010

Insights into drug resistance of mutations D30N and I50V to HIV-1 protease inhibitor TMC-114: Free energy calculation and molecular dynamic simulation

Jian-Zhong Chen, Shaolong Zhang, Xinguo Liu, Qinggang Zhang

Journal of Molecular Modeling

DOI

2010

He+H2+→He H++H反应的从头算势能面

梁景娟，刘新国，许文武，孔浩，张庆刚

《原子与分子物理学报》

2010

Quasi-Classical Trajectory Study on O++DH (v = 0, j = 0)?OD++H Reaction at Different Collision Energy

Hai-Zhu Sun, Xinguo Liu, Juan-juan Lv, Hui-Rong Liu

DOI

2010

Theoretical study of the stereo-dynamics of the H + HeH+(v = 0, j = 0) → H2+ + He reaction

Juan Lv, Xinguo Liu, Jing-Juan Liang, Hai-zhu Sun

DOI

2010

Isotopic effect on stereodynamics of the reactions of H + HeH+/H + HeD+/H + HeT+

Jing-Juan Liang, Xinguo Liu, Wen-Wu Xu, Hao Kong, Qinggang Zhang

DOI

2010

Theoretical study of stereodynamics for reaction O( 3 P)+HCl

Tong Zhu, Guo-Dong Hu, Jian-zhong Chen, Xinguo Liu, Qinggang Zhang

DOI

2010

Stereodynamics study of O + +H 2 reaction and its isotopic variants

Xinguo Liu, Hai-zhu Sun, Hui-Rong Liu, Qinggang Zhang

DOI

2009

反应物振动激发对反应He+H2+→HeH++H影响的准经典轨线研究

孔浩，刘新国，许文武，张庆刚

《物理化学学报》

2009

Stereodynamics of the He + D2+ + HeD+ + D Reaction on the PALMIERI Surface

Hao Kong, Xinguo Liu, Wen-Wu Xu, Qinggang Zhang

DOI

2009

Theoretical study of the stereodynamics of the He+HD + reaction

Wen-Wu Xu, Xinguo Liu, Shi-Xia Luan, Shan-Shu Sun, Qinggang Zhang

DOI

2009

CL+CH_4反応の時間依存量子動力学研究【JST・京大機械翻訳】

Shan-Shu Sun, Xinguo Liu, Bo Xu, Wen-Wu Xu, Guo-Dong Hu, Qinggang Zhang

2009

He+H + 2 及其同位素取代反应的立体动力学研究

Hao Kong, Xinguo Liu, Wen-Wu Xu, Jing-Juan Liang, Qinggang Zhang

2009

Theoretical study of the stereodynamics of the reactions of He+H2+/HD+

Wen-Wu Xu, Xinguo Liu, Shi-Xia Luan, Qinggang Zhang

DOI

2009

Vector correlation in the He + H2+ → HeH+ + H reaction: A quasi-classical trajectory study on two potential energy surfaces

Xinguo Liu, Hao Kong, Wen-Wu Xu, Jing-Juan Liang, F. Zong, Qinggang Zhang

DOI

2009

Stereodynamics study of the reactions of He+H + 2 and its isotopic variants

Hao Kong, Xinguo Liu, Wen-Wu Xu, Jing-Juan Liang, Qinggang Zhang

DOI

2009

Quasi-classical trajectory study on He+H 2 + /D 2 + /T 2 + reactions

Wen-Wu Xu, Xinguo Liu, Shi-Xia Luan, Qinggang Zhang

DOI

2008

An ab initio potential energy surface of the He H+2 → HeH++ H reaction

Wen-Wu Xu, Xinguo Liu, Shi-Xia Luan, Qinggang Zhang, Pei-Yu Zhang

DOI

2008

Theoretical study of the stereodynamics of the He + H+ 2 → HeH+ + H reaction

Wen-Wu Xu, Xinguo Liu, Qinggang Zhang

DOI

2005

Time-dependent wavepacket approach to the influence of intense fields on the population of molecular excited states

Q. Meng, Xinguo Liu, Qinggang Zhang, Ke-Li Han

DOI

2005

Stereodynamics and Rovibrational Effect for H+NH3→H2+NH2 Reaction

Hao Li, Xinguo Liu, Qinggang Zhang

DOI

2004

D+CH4反应的SVRT含时波包理论研究

刘新国，张庆刚

《物理化学学报》

2004

O（3P）+CD4反应的含时波包动力学计算

刘新国，张庆刚

《原子与分子物理学报》

2004

Semirigid vibrating rotor target calculation for reaction O(3P)+CH4→CH3+OH

Xinguo Liu, Li-Hua Bai, Qinggang Zhang

DOI

2004

Time-dependent quantum dynamics study for reaction of D+CH4→CH3+HD

Xinguo Liu, Qinggang Zhang, Yi-Ci Zhang, Ming-Liang Wang, John Zhang Zeng-hui

DOI

2004

Time-dependent Wave Packet Theoretical Study for D＋CH 4 Reaction with SVRT Model

Xinguo Liu, Qinggang Zhang

DOI

2004

分子振动对H+NH3→NH2+H2反应的影响

李皓，刘新国，张庆刚

《山东师范大学学报(自然科学版)》

2003

D+CD4→CD3+D2反应的量子含时动力学研究

白丽华，刘新国，张怿慈，张庆刚

《原子与分子物理学报》

2003

D+CD 4 →CD 3 +D 2 反应的四维量子散射计算

Huang-Hong Bai Li, Qinggang Zhang, Xinguo Liu

2003

O（3^P）＋CH4→CH3＋OH反应的半刚性振转靶计算木

Xinguo Liu, Huang-Hong Bai Li, Qinggang Zhang

2003

Four-dimensional quantum scattering calculations on the D+CD4→CD3+D2 reaction

Li-Hua Bai, Qinggang Zhang, Xinguo Liu

DOI

2003

D+CH4→CH3+HD反应的量子含时动力学研究

白丽华，刘新国，张庆刚

《山东师范大学学报(自然科学版)》

精选作品

期刊论文

Gaussian accelerated molecular dynamics uncovers binding mechanism differences between small-molecule inhibitors and Grp94/Hsp90α: elucidating small molecules' selectivity for Grp94.

Dissecting the Molecular Mechanism Concerning Conformational Changes of SARS‐CoV‐2 Main Protease Mediated by Binding of Natural Phytochemicals via Molecular Dynamics Simulations

Molecular mechanism of phosphorylation-mediated impacts on the conformation dynamics of ligand-bound BACE1 probed by Gaussian accelerated molecular dynamics.

Accelerated molecular dynamics study of the interaction mechanism between small molecule inhibitors and phosphoglycerate mutase 1.

抑制剂对溴结构域蛋白4的两个溴结构域选择机制的多副本分子动力学模拟和自由能分析（英文）

Molecular insights and optimization strategies for the competitive binding of engineered ACE2 proteins: a multiple replica molecular dynamics study.

Insights into the selectivity of a brain-penetrant CDK4/6 vs CDK1/2 inhibitor for glioblastoma used in multiple replica molecular dynamics simulations

Deciphering the binding mechanism of inhibitors of the SARS-CoV-2 main protease through multiple replica accelerated molecular dynamics simulations and free energy landscapes.

Free Energy Profiles Relating With Conformational Transition of the Switch Domains Induced by G12 Mutations in GTP-Bound KRAS

Binding mechanism of inhibitors to SARS-CoV-2 main protease deciphered by multiple replica molecular dynamics simulations.

Molecular mechanism concerning conformational changes of CDK2 mediated by binding of inhibitors using molecular dynamics simulations and principal component analysis

Mutation-Induced Impacts on the Switch Transformations of the GDP- and GTP-Bound K-Ras: Insights from Multiple Replica Gaussian Accelerated Molecular Dynamics and Free Energy Analysis

Binding of Inhibitors to BACE1 Affected by pH-Dependent Protonation: An Exploration from Multiple Replica Gaussian Accelerated Molecular Dynamics and MM-GBSA Calculations.

抑制剂RVX08、SF2535、RVXOH与BRD4蛋白第一结构域结合模式的分子动力学研究

Molecular mechanism with regard to the binding selectivity of inhibitors toward FABP5 and FABP7 explored by multiple short molecular dynamics simulations and free energy analyses

Understanding conformational diversity of heat shock protein 90 (HSP90) and binding features of inhibitors to HSP90 via molecular dynamics simulations

The effects of collision energy and isotope on stereodynamics for the reactions O+H2/D2/T2

H+LiH及其同位素替代D+LiD反应的动力学研究

Insight into selective mechanism of class of I‐BRD9 inhibitors toward BRD9 based on molecular dynamics simulations

Effect of double mutations T790M/L858R on conformation and drug-resistant mechanism of epidermal growth factor receptor explored by molecular dynamics simulations

Influences of the low collision energies and isotopic variants on the stereodynamics for reactions Li+DF/TF→LiF+D/T

Computational revelation of binding mechanisms of inhibitors to endocellular protein tyrosine phosphatase 1B using molecular dynamics simulations

A new potential energy surface and state-to-state quantum dynamics of the Li + HF → H + LiF reaction

State-to-state quantum dynamics of the H + LiF → Li + HF reaction on an accurate ab initio potential energy surface

A computational insight into binding modes of inhibitors XD29, XD35, and XD28 to bromodomain-containing protein 4 based on molecular dynamics simulations

Electrostatic interaction-mediated conformational changes of adipocyte fatty acid binding protein probed by molecular dynamics simulation

Molecular Dynamics Exploration of Selectivity of Dual Inhibitors 5M7, 65X, and 65Z toward Fatty Acid Binding Proteins 4 and 5

Binding difference of inhibitors ACD and TDZ to A-FABP revealed by molecular dynamics simulations

Probing the rate-determining region of the potential energy surface for a prototypical ion–molecule reaction

A theoretical insight into selectivity of inhibitors toward two domains of bromodomain‐containing protein 4 using molecular dynamics simulations

低衝突エネルギーでLI+HF(V=0-3,J=0-40)→LIF+H反応の立体動力学的研究を行った。【JST・京大機械翻訳】

低碰撞能下Li+HF(v=0－3，j=0－40)→LiF+H反应的立体动力学研究

Stereodynamics Study of Li+HF→LiF+H Reactions on X2A′ Potential Energy Surface at Collision Energies below 5.00 kcal/mol

Li＋HF（v = 0–3, j = 0）→LiF＋H 反应的立体动力学理论研究

Influence of collision energy and reagent vibrational excitation on the stereodynamics of reaction Ar+H 2 + →ArH + +H

Time-dependent quantum wave packet study of the Ar+H2+→ArH(+)+H reaction on a new ab initio potential energy surface for the ground electronic state (1(2)A').

A detailed study on stereodynamics of He+H2+(v=1, j=1) reaction with quasi-classical trajectory calculations

Stereodynamics Study of Li+HF/DF/TF→LiF+H/D/T Reactions on X2 A′ Potential Energy Surface

Stereodynamics study of the O+ + D2 (υ = 0, j = 0–2) → OD+ + D reaction

Stereodynamics study of Li+HF(v=0~3, j=0) →LiF+H reaction

反应物振动激发对反应O++DH（v=0,1,2,3,j=0）→OD++H影响的准经典轨线研究

Effect of Collision Energy on the Reactivity O++T2 → OT++T by the Quasiclassical Trajectory Method

分子动力学模拟和自由能计算研究孕酮和孕酮受体蛋白的结合模式(英文)

A computational analysis of the binding model of MDM2 with inhibitors

Quasi-Classical Trajectory Study on Ar+H2+/D2+/T2+ Reactions

THE EFFECT OF VIBRATIONAL EXCITATION OF THE REACTION O(3P) + HCl → OH + Cl FOR THE 3A″ ELECTRONIC STATES

Molecular dynamics and free energy calculation study progesterone binding to human progesterone receptor ligand-binding domain

Insights into drug resistance of mutations D30N and I50V to HIV-1 protease inhibitor TMC-114: Free energy calculation and molecular dynamic simulation

He+H2+→He H++H反应的从头算势能面

Quasi-Classical Trajectory Study on O++DH (v = 0, j = 0)?OD++H Reaction at Different Collision Energy

Theoretical study of the stereo-dynamics of the H + HeH+(v = 0, j = 0) → H2+ + He reaction

Isotopic effect on stereodynamics of the reactions of H + HeH+/H + HeD+/H + HeT+

Theoretical study of stereodynamics for reaction O( 3 P)+HCl

Stereodynamics study of O + +H 2 reaction and its isotopic variants

反应物振动激发对反应He+H2+→HeH++H影响的准经典轨线研究

Stereodynamics of the He + D2+ + HeD+ + D Reaction on the PALMIERI Surface

Theoretical study of the stereodynamics of the He+HD + reaction

CL+CH_4反応の時間依存量子動力学研究【JST・京大機械翻訳】

He+H + 2 及其同位素取代反应的立体动力学研究

Theoretical study of the stereodynamics of the reactions of He+H2+/HD+

Vector correlation in the He + H2+ → HeH+ + H reaction: A quasi-classical trajectory study on two potential energy surfaces

Stereodynamics study of the reactions of He+H + 2 and its isotopic variants

Quasi-classical trajectory study on He+H 2 + /D 2 + /T 2 + reactions

An ab initio potential energy surface of the He H+2 → HeH++ H reaction

Theoretical study of the stereodynamics of the He + H+ 2 → HeH+ + H reaction

Time-dependent wavepacket approach to the influence of intense fields on the population of molecular excited states

Stereodynamics and Rovibrational Effect for H+NH3→H2+NH2 Reaction

D+CH4反应的SVRT含时波包理论研究

O（3P）+CD4反应的含时波包动力学计算

Semirigid vibrating rotor target calculation for reaction O(3P)+CH4→CH3+OH

Time-dependent quantum dynamics study for reaction of D+CH4→CH3+HD

Time-dependent Wave Packet Theoretical Study for D＋CH 4 Reaction with SVRT Model

分子振动对H+NH3→NH2+H2反应的影响

D+CD4→CD3+D2反应的量子含时动力学研究

D+CD 4 →CD 3 +D 2 反应的四维量子散射计算

O（3^P）＋CH4→CH3＋OH反应的半刚性振转靶计算木

Four-dimensional quantum scattering calculations on the D+CD4→CD3+D2 reaction

D+CH4→CH3+HD反应的量子含时动力学研究

A new potential energy surface and state-to-state quantum dynamics of the Li  +  HF → H  +  LiF reaction

State-to-state quantum dynamics of the H + LiF → Li + HF reaction on an accurate ab initio potential energy surface