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Unexpected Chemistry from the Homogeneous Thermal Decomposition of Acetylene: An ab initio Study 期刊论文
CHINESE JOURNAL OF CHEMICAL PHYSICS, 2018, 卷号: 31, 期号: 6, 页码: 761-766
Authors:  Wang, En-dong;  Li, Guang-yue;  Ding, Jun-xia;  He, Guo-zhong
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ab initio calculations  Acetylene  Combustion  Aromatic ring  Carbenes  
Increasing the selectivity to ethylene in the MTO reaction by enhancing diffusion limitation in the shell layer of SAPO-34 catalyst 期刊论文
CHEMICAL COMMUNICATIONS, 2018, 卷号: 54, 期号: 25, 页码: 3146-3149
Authors:  Zhong, Jiawei;  Han, Jingfeng;  Wei, Yingxu;  Xu, Shutao;  He, Yanli;  Zheng, Yijun;  Ye, Mao;  Guo, Xinwen;  Song, Chunshan;  Liu, Zhongmin
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The distribution analysis on the proton siting and the acid strength of the zeolite ferrierite: A computational study 期刊论文
MICROPOROUS AND MESOPOROUS MATERIALS, 2017, 卷号: 239, 页码: 354-362
Authors:  Feng, Pei;  Chen, Xiao-Fang;  Li, Xiu-Jie;  Zhao, Dan;  Xie, Su Juan;  Xu, Long-Ya;  He, Guo-Zhong
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An Approach to Prepare Nanosized HZSM-22 with Enhanced lifetime in the Methanol to Hydrocarbons (MTH) Reaction 期刊论文
RSC Advances, 2015, 卷号: 5, 期号: 0, 页码: 88928
Authors:  Wang JB(王金棒);  Xu ST(徐舒涛);  Li JZ(李金哲);  Zhi YC(郅玉春);  Zhang MZ(张默之);  He YL(何艳丽);  Guo XW(郭新闻);  Wei YX(魏迎旭);  Liu ZM(刘中民)
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Methanol to hydrocarbons reaction over HZSM-22 and SAPO-11: Effect of catalyst acid strengthon reaction and deactivation mechanism 期刊论文
Chinese Journal of Catalysis催化学报, 2015, 卷号: 36, 期号: 0, 页码: 1392
Authors:  Wang JB(王金棒);  Li JZ(李金哲);  Xu ST(徐舒涛);  Zhi YC(郅玉春);  Wei YX(魏迎旭);  He YL(何艳丽);  Chen JR(陈景润);  Zhang MZ(张默之);  Wang QY(王全义);  Zhang WN(张雯娜);  Wu XQ(武新强);  Xinwen Guo;  Liu ZM(刘中民)
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Quantum dynamics study of H + DBr and D + HBr reaction 期刊论文
JOURNAL OF MOLECULAR MODELING, 2014, 卷号: 20, 期号: 1, 页码: 2367
Authors:  Zhang AJ(张爱杰);  JianFengJia;  HaiShunWu;  He GZ(何国钟)
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Quantum dynamics study of H plus DBr and D plus HBr reaction 期刊论文
JOURNAL OF MOLECULAR MODELING, 2014, 卷号: 20, 期号: 9
Authors:  Zhang, Ai Jie;  Jia, JianFeng;  Wu, Hai Shun;  He, Guo Zhong
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Nonadiabatic Effect  Potential Energy Surface  Time-dependent Wave-packet  
Excited-state properties of a blue luminescent covalent organic framework by the time-dependent density-functional tight-binding method 期刊论文
COMPUTATIONAL AND THEORETICAL CHEMISTRY, 2014, 卷号: 1030, 期号: 1, 页码: 17-24
Authors:  Fan, Guo-Hong;  Li, Xing;  Liu, Jian-Yong;  He, Guo-Zhong;  Liu JY(刘建勇)
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Excited State  Covalent Organic Framework  Carrier Transport  Luminescence  Dispersion Interaction  Interlayer Stacking  
Inhibitory Effects of 17 Steroids Towards 6 Major Cytochrome P450 Isoforms 期刊论文
LATIN AMERICAN JOURNAL OF PHARMACY, 2014, 卷号: 33, 期号: 8, 页码: 1326-1331
Authors:  Wang, Guo-En;  Cao, Yun-Feng;  Kurihara, Hiroshi;  Fang, Zhong-Ze;  He, Rong-Rong
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Cytochrome P450 (Cyp)  In Vivo Drug-drug Interaction (Ddi)  Steroids  
Time-dependent Density Functional-based Tight-bind Method Efficiently Implemented with OpenMP Parallel and GPU Acceleration 期刊论文
CHINESE JOURNAL OF CHEMICAL PHYSICS, 2013, 卷号: 26, 期号: 6, 页码: 635-645
Authors:  Fan, Guo-hong;  Han, Ke-li;  He, Guo-zhong
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Density-functional Theory  Tight-binding Method  Time-dependent Density Functional Theory  Excited State  Graphical Processing Unit  Krylov Iterative Algorithm  Sparse Matrix  Openmp