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Accurate potential energy surfaces for hydrogen abstraction reactions: A benchmark study on the XYG3 doubly hybrid density functional 期刊论文
JOURNAL OF COMPUTATIONAL CHEMISTRY, 2017, 卷号: 38, 期号: 27, 页码: 2326-2334
Authors:  Chen, Jun;  Su, Neil Qiang;  Xu, Xin;  Zhang, Dong H.
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Xyg3  Doubly Hybrid  Density Functional Theory  Potential Energy Surface  Quantum Dynamics  Rate Coefficients  
Accurate potential energy surfaces for hydrogen abstraction reactions: A benchmark study on the XYG3 doubly hybrid density functional 期刊论文
JOURNAL OF COMPUTATIONAL CHEMISTRY, 2017, 卷号: 38, 期号: 27, 页码: 2326-2334
Authors:  Chen, Jun;  Su, Neil Qiang;  Xu, Xin;  Zhang, Dong H.
Favorite  |  View/Download:31/0  |  Submit date:2017/12/19
Xyg3  Doubly Hybrid  Density Functional Theory  Potential Energy Surface  Quantum Dynamics  Rate Coefficients  
Inhibitory effects of tanshinones towards the catalytic activity of UDP-glucuronosyltransferases (UGTs) 期刊论文
PHARMACEUTICAL BIOLOGY, 2017, 卷号: 55, 期号: 1, 页码: 1703-1709
Authors:  Zhang, Xu-Xin;  Cao, Yun-Feng;  Wang, Li-Xuan;  Yuan, Xiao-Lin;  Fang, Zhong-Ze
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Enzyme Inhibition  Herb-drug Interaction  In Vitro screenIng  In vitro-In Vivo Extrapolation (Iv-ive)  
基于新一代密度泛函和神经网络势能面的量子反应动力学计算 期刊论文
Acta Physico-Chimica Sinica物理化学学报, 2016, 卷号: 32, 期号: 1, 页码: 119
Authors:  苏乃强;  陈俊;  徐昕;  张东辉
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A solution-phase approach to Cd3P2 nanowires: synthesis and characterization† 期刊论文
CHEMICAL COMMUNICATIONS, 2016, 卷号: 51, 期号: 0, 页码: 2593
Authors:  Chi Yang;  Huanhuan Pan;  Sheng Liu;  Miao S(苗澍);  Zhang WH(张文华);  Jiansheng Jie;  Xin Xu;  Xu Xin
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H + H2 quantum dynamics using potential energy surfaces based on the XYG3 type of doubly hybrid density functionals: Validation of the density functionals 期刊论文
JOURNAL OF CHEMICAL PHYSICS, 2015, 卷号: 142, 期号: 8, 页码: 084107
Authors:  Su NQ(苏乃强);  Chen J(陈俊);  Sun ZG(孙志刚);  Zhang DH(张东辉);  Xu X(徐昕)
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Construction of high dimensional potential energy surfaces using neural networks 会议论文
, 中国, 2015-06-02
Authors:  Chen J(陈俊);  Xu X(徐昕);  Zhang DH(张东辉)
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H + H-2 quantum dynamics using potential energy surfaces based on the XYG3 type of doubly hybrid density functionals: Validation of the density functionals 期刊论文
JOURNAL OF CHEMICAL PHYSICS, 2015, 卷号: 142, 期号: 8
Authors:  Su, Neil Qiang;  Chen, Jun;  Sun, Zhigang;  Zhang, Dong H.;  Xu, Xin
Favorite  |  View/Download:24/0  |  Submit date:2015/11/17
A solution-phase approach to Cd3P2 nanowires: synthesis and characterization 期刊论文
CHEMICAL COMMUNICATIONS, 2015, 卷号: 51, 期号: 13, 页码: 2593-2596
Authors:  Yang, Chi;  Pan, Huanhuan;  Liu, Sheng;  Miao, Shu;  Zhang, Wen-Hua;  Jie, Jiansheng;  Xu, Xin
Favorite  |  View/Download:56/0  |  Submit date:2015/11/17
Global Potential Energy Surface for the H+CH4 <-> H2+CH3 Reaction using Neural Networks 期刊论文
Chinese Journal of Chemical Physics, 2014, 卷号: 27, 期号: 4, 页码: 373
Authors:  Xu X(徐昕);  Chen J(陈俊);  Zhang DH(张东辉)
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