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High-Efficiency Microiterative Optimization in QM/MM Simulations of Large Flexible Systems 期刊论文
JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 2016, 卷号: 12, 期号: 9, 页码: 4632-4643
Authors:  Zhang, Yan;  Xie, Peng;  He, Xiaohu;  Han, Keli
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Isotopic effect on the dynamics of the H/D plus LiH/LiD reactions Isotopic effect in the H plus LiH system 期刊论文
COMPUTATIONAL AND THEORETICAL CHEMISTRY, 2016, 卷号: 1084, 页码: 188-195
Authors:  He, Xiaohu;  Zhang, Peiyu;  Duan, Zhi-Xin
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h Plus Lih Reaction  Integral Cross Section  Rate Constants  Isotopic Effect  
Potential Energy Surfaces for the First Two Lowest-Lying Electronic States of the LiH2+ System, and Dynamics of the H+ + LiH reversible arrow H-2(+) + Li + Reactions 期刊论文
JOURNAL OF PHYSICAL CHEMISTRY A, 2016, 卷号: 120, 期号: 15, 页码: 2459-2470
Authors:  He, Xiaohu;  Lv, Shuangjiang;  Hayat, Tasawar;  Han, Keli
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Collision time of a triatomic chemical reaction A + BC 期刊论文
Canadian Journal of Chemistry, 2016, 卷号: 93, 期号: 0, 页码: 607
Authors:  He XH(和小虎);  Victor Wei-Keh Chao (Wu);  Han KL(韩克利);  Ce Hao;  Zhang Y(张岩)
Favorite  |  View/Download:37/0  |  Submit date:2016/11/24
Quantum State-to-State Dynamics of the H + LiH → H2 + Li Reaction 期刊论文
JOURNAL OF PHYSICAL CHEMISTRY A, 2015, 卷号: 119, 期号: 0, 页码: 8912
Authors:  He XH(和小虎);  Wu H(吴慧);  Zhang PY(张佩宇);  Zhang Y(张岩)
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Quantum State-to-State Dynamics of the H plus LiH -> H-2 + Li Reaction 期刊论文
JOURNAL OF PHYSICAL CHEMISTRY A, 2015, 卷号: 119, 期号: 33, 页码: 8912-8921
Authors:  He, Xiaohu;  Wu, Hui;  Zhang, Peiyu;  Zhang, Yan
Favorite  |  View/Download:45/0  |  Submit date:2015/11/17
Collision time of a triatomic chemical reaction A plus BC 期刊论文
CANADIAN JOURNAL OF CHEMISTRY, 2015, 卷号: 93, 期号: 6, 页码: 607-614
Authors:  He, Xiaohu;  Chao (Wu), Victor Wei-Keh;  Han, Keli;  Hao, Ce;  Zhang, Yan
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Collision Time  Total Distance  Reactive Probability Distribution  Direct And inDirect Reaction  
Mechanism of the collision energy and reagent vibration's effects on the collision time for the reaction Ca plus HCl 期刊论文
COMPUTATIONAL AND THEORETICAL CHEMISTRY, 2015, 卷号: 1056, 页码: 1-10
Authors:  He, Xiaohu;  Chao (Wu), Victor Wei-Keh;  Han, Keli;  Hao, Ce;  Zhang, Yan
Favorite  |  View/Download:32/0  |  Submit date:2015/11/17
Average Collision Time  Ca Plus Hcl Reaction  Attack Angle  Collision Time Product Distribution  
Stereodynamics investigation of F plus HO -> HF + O(D-1) on the ground singlet potential energy surface by means of the quasi-classical trajectory method 期刊论文
CANADIAN JOURNAL OF CHEMISTRY-REVUE CANADIENNE DE CHIMIE, 2014, 卷号: 92, 期号: 3, 页码: 250-256
Authors:  Zhao, Dan;  He, Xiaohu;  Guo, Wei
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Stereodynamics  Quasi-classical Trajectory  Collision Energy  Isotopic Effect  Initial Ro-vibrational Excitation  
Ligand-Stabilized Au13Cux (x=2, 4, 8) Bimetallic Nanoclusters: Ligand Engineering to Control the Exposure of Metal Sites 期刊论文
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 2013, 卷号: 135, 期号: 26, 页码: 9568-9571
Authors:  Yang, Huayan;  Wang, Yu;  Lei, Jing;  Shi, Lei;  Wu, Xiaohu;  Maekinen, Ville;  Lin, Shuichao;  Tang, Zichao;  He, Jian;  Haekkinen, Hannu;  Zheng, Lansun;  Zheng, Nanfeng
Favorite  |  View/Download:30/0  |  Submit date:2015/11/09