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Chemical effect of NO on CH4 oxidation during combustion in O-2/NO environments 期刊论文
CHEMICAL PHYSICS LETTERS, 2019, 卷号: 727, 页码: 59-65
Authors:  Liu, Yalan;  Zhang, Xuexiang;  Ding, Junxia
Favorite  |  View/Download:6/0  |  Submit date:2019/06/20
Methane  Oxidation  Nitric oxide  Reactive molecular dynamics  Kinetic behavior  
The Influence of Sodium Iodide Salt on the Interfacial Properties of Aqueous Methanol Solution by a Combined Molecular Simulation and Sum Frequency Generation Vibrational Spectroscopy Study 期刊论文
LANGMUIR, 2019, 卷号: 35, 期号: 21, 页码: 7050-7059
Authors:  Liu, Jianchuan;  Li, Xia;  Hou, Jian;  Li, Xun;  Lu, Zhou
Favorite  |  View/Download:2/0  |  Submit date:2019/07/26
Theoretical study of the formation mechanism of sulfur-containing gases in the CO2 gasification of lignite 期刊论文
FUEL, 2019, 卷号: 242, 页码: 398-407
Authors:  Chen, Shi-Yun;  Ding, Jun-Xia;  Li, Guang-Yue;  Wang, Jie-Ping;  Tian, Yan;  Liang, Ying-Hua
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Gasification  Lignite  Mechanism  Sulfur  ReaxFF  
Nonadiabatic dynamics simulation of photoisomerization mechanism of photoswitch azodicarboxamide: Hydrogen bonding effects 期刊论文
JOURNAL OF PHOTOCHEMISTRY AND PHOTOBIOLOGY A-CHEMISTRY, 2018, 卷号: 367, 页码: 236-239
Authors:  Liu, Yan;  Luo, Jian
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Azobenzenes  Trans-cis  Light-driven  Advanced material  Surface hopping  
Structural insight into precursor tRNA processing by yeast ribonuclease P 期刊论文
SCIENCE, 2018, 卷号: 362, 期号: 6415, 页码: 657-+
Authors:  Lan, Pengfei;  Tan, Ming;  Zhang, Yuebin;  Niu, Shuangshuang;  Chen, Juan;  Shi, Shaohua;  Qiu, Shuwan;  Wang, Xuejuan;  Peng, Xiangda;  Cai, Gang;  Cheng, Hong;  Wu, Jian;  Li, Guohui;  Lei, Ming
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Six-dimensional quantum dynamics for the dissociative chemisorption of HCl on rigid Ag(111) on three potential energy surfaces with different density functionals 期刊论文
JOURNAL OF CHEMICAL PHYSICS, 2018, 卷号: 149, 期号: 17, 页码: 8
Authors:  Liu, Tianhui;  Fu, Bina;  Zhang, Dong H.
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Water dissociating on rigid Ni(100): A quantum dynamics study on a full-dimensional potential energy surface 期刊论文
JOURNAL OF CHEMICAL PHYSICS, 2018, 卷号: 148, 期号: 14
Authors:  Liu, Tianhui;  Chen, Jun;  Zhang, Zhaojun;  Shen, Xiangjian;  Fu, Bina;  Zhang, Dong H.
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Molecular dynamics simulation of the high-temperature pyrolysis of methylcyclohexane 期刊论文
FUEL, 2018, 卷号: 217, 页码: 185-192
Authors:  Liu, Yalan;  Ding, Junxia;  Han, Ke-Li
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Methylcyclohexane  Pyrolysis  Intermediate Reactions  Kinetic Behavior  
Universal kinetic solvent effects in acid-catalyzed reactions of biomass-derived oxygenates 期刊论文
ENERGY & ENVIRONMENTAL SCIENCE, 2018, 卷号: 11, 期号: 3, 页码: 617-628
Authors:  Walker, Theodore W.;  Chew, Alex K.;  Li, Huixiang;  Demir, Benginur;  Zhang, Z. Conrad;  Huber, George W.;  Van Lehn, Reid C.;  Dumesic, James A.
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Integrating Multiple Accelerated Molecular Dynamics To Improve Accuracy of Free Energy Calculations 期刊论文
JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 2018, 卷号: 14, 期号: 3, 页码: 1216-1227
Authors:  Peng, Xiangda;  Zhang, Yuebin;  Li, Yan;  Liu, QingLong;  Chu, Huiying;  Zhang, Dinglin;  Li, Guohui
Favorite  |  View/Download:2/0  |  Submit date:2019/06/20