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An ab initio-based global potential energy surface for the SH3 system and full-dimensional state-to-state quantum dynamics study for the H-2 + HS -> H2S + H reaction 期刊论文
JOURNAL OF COMPUTATIONAL CHEMISTRY, 2019, 卷号: 40, 期号: 10, 页码: 1151-1160
Authors:  Xu, Xin;  Chen, Jun;  Liu, Shu;  Zhang, Dong H.
Favorite  |  View/Download:5/0  |  Submit date:2019/06/20
potential energy surface  differential cross sections  H-2 + SH  quantum dynamics  time-dependent wave packet  
A neural network potential energy surface for the F + CH4 reaction including multiple channels based on coupled cluster theory 期刊论文
PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 2018, 卷号: 20, 期号: 14, 页码: 9090-9100
Authors:  Chen, Jun;  Xu, Xin;  Liu, Shu;  Zhang, Dong H.
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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.
Favorite  |  View/Download:24/0  |  Submit date:2017/12/19
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:33/0  |  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
Favorite  |  View/Download:32/0  |  Submit date:2017/10/29
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
Favorite  |  View/Download:28/0  |  Submit date:2016/11/24
Quantum Reaction Dynamics Based on a New Generation Density Functional and Neural Network Potential Energy Surfaces 期刊论文
ACTA PHYSICO-CHIMICA SINICA, 2016, 卷号: 32, 期号: 1, 页码: 119-130
Authors:  Su Neil-Qiang;  Chen Jun;  Xu Xin;  Zhang Dong-H
Favorite  |  View/Download:2/0  |  Submit date:2019/06/20
Density Functional  Potential Energy Surface  Neural Network  First Principles  Reaction Dynamics  
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
Favorite  |  View/Download:41/0  |  Submit date:2016/11/24
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)
Favorite  |  View/Download:39/0  |  Submit date:2015/11/13