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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:21/0  |  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:31/0  |  Submit date:2017/12/19
Xyg3  Doubly Hybrid  Density Functional Theory  Potential Energy Surface  Quantum Dynamics  Rate Coefficients  
A full-dimensional time-dependent wave packet study of the H + CO2 -> OH plus CO reaction 期刊论文
CHEMICAL PHYSICS LETTERS, 2017, 卷号: 683, 页码: 352-356
Authors:  Sun, Peng;  Chen, Jun;  Liu, Shu;  Zhang, Dong H.
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Low-temperature CO oxidation on Co(0001) 期刊论文
CHEMICAL PHYSICS LETTERS, 2017, 卷号: 683, 页码: 633-638
Authors:  Wu, Jiawei;  Chen, Jun;  Guo, Qing;  Dai, Dongxu;  Yang, Xueming
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H2O and CO coadsorption on Co (0001): The effect of intermolecular hydrogen bond 期刊论文
SURFACE SCIENCE, 2017, 卷号: 663, 页码: 56-61
Authors:  Wu Jiawei;  Chen, Jun;  Guo, Qing;  Su, Hai-Yan;  Dai, Dongxu;  Yang, Xueming
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Co(0001) Surface  Water  Carbon Monoxide  Intermolecular Hydrogen Bond  
Probing the Lysine Proximal Microenvironments within Membrane Protein Complexes by Active Dimethyl Labeling and Mass Spectrometry 期刊论文
ANALYTICAL CHEMISTRY, 2016, 卷号: 88, 期号: 24, 页码: 12060-12065
Authors:  Zhou, Ye;  Wu, Yue;  Yao, Mingdong;  Liu, Zheyi;  Chen, Jin;  Chen, Jun;  Tian, Lirong;  Han, Guangye;  Shen, Jian-Ren;  Wang, Fangjun
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Full-dimensional vibrational calculations of five-atom molecules using a combination of Radau and Jacobi coordinates: Applications to methane and fluoromethane 期刊论文
JOURNAL OF CHEMICAL PHYSICS, 2016, 卷号: 144, 期号: 0, 页码: 2043021
Authors:  Zhao ZQ(赵志强);  Chen J(陈俊);  Zhang ZJ(张兆军);  Zhang DH(张东辉);  David Lauvergnat;  Fabien Gatti
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Ring polymer molecular dynamics fast computation of rate coefficients on accurate potential energy surfaces in local configuration space: Application to the abstraction of hydrogen from methane 期刊论文
JOURNAL OF CHEMICAL PHYSICS, 2016, 卷号: 144, 期号: 15, 页码: 1543121
Authors:  Meng QY(孟庆勇);  Chen J(陈俊);  Zhang DH(张东辉)
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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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基于神经网络的分子体系势能面构造 期刊论文
Scientia Sinica Chimica中国科学:化学, 2016, 卷号: 45, 期号: 12, 页码: 1241
Authors:  陈俊;  张东辉
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