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浏览/检索结果: 共17条，第1-10条 帮助 限定条件 学科主题：物理化学     已选(0)清除 条数/页：5101520253035404550556065707580859095100   排序方式：请选择作者升序作者降序题名升序题名降序发表日期升序发表日期降序提交时间升序提交时间降序 Time-dependent quantum wave packet and quasiclassical trajectory studies of the Au(S-2) + H-2(X-1 n-ary sumation (+)(g)) -> AuH(X-1 n-ary sumation (+)(g)) + H(S-2) reaction 期刊论文 molecular physics, 2014, 卷号: 112, 期号: 22, 页码: 2945-2953 作者:  Yuan, Jiuchuang;  Cheng, Dahai;  Sun, Zhigang;  Chen, Maodu 收藏  |  浏览/下载：16/0  |  提交时间：2015/11/16 reactive mechanism  PES  QCT  TDWP   Efficient Fourth-Order Split Operator for Solving the Triatomic Reactive Schrodinger Equation in the Time-Dependent Wavepacket Approach 期刊论文 journal of physical chemistry a, 2014, 卷号: 118, 期号: 42, 页码: 9801-9810 作者:  Li, Wentao;  Zhang, Dong H.;  Sun, Zhigang 收藏  |  浏览/下载：17/0  |  提交时间：2015/11/16 Communication: Rigorous quantum dynamics of O + O-2 exchange reactions on an ab initio potential energy surface substantiate the negative temperature dependence of rate coefficients 期刊论文 journal of chemical physics, 2014, 卷号: 141, 期号: 8, 页码: 081102 作者:  Li, Yaqin;  Sun, Zhigang;  Jiang, Bin;  Xie, Daiqian;  Dawes, Richard 收藏  |  浏览/下载：23/0  |  提交时间：2015/11/16 Calculation of state-to-state differential and integral cross sections for atom-diatom reactions with transition-state wave packets 期刊论文 journal of chemical physics, 2014, 卷号: 140, 期号: 23, 页码: 234110 作者:  Zhao, Bin;  Sun, Zhigang;  Guo, Hua 收藏  |  浏览/下载：25/0  |  提交时间：2015/11/16 Calculation of state-to-state cross sections for triatomic reaction by the multi-configuration time-dependent Hartree method 期刊论文 journal of chemical physics, 2014, 卷号: 140, 期号: 16, 页码: 164108 作者:  Zhao, Bin;  Zhang, Dong-H;  Lee, Soo-Y;  Sun, Zhigang 收藏  |  浏览/下载：22/0  |  提交时间：2015/11/16 Six-dimensional quantum dynamics study for the dissociative adsorption of DCl on Au(111) surface 期刊论文 journal of chemical physics, 2014, 卷号: 140, 期号: 14, 页码: 144701 作者:  Liu, Tianhui;  Fu, Bina;  Zhang, Dong H. 收藏  |  浏览/下载：16/0  |  提交时间：2014/09/11 Six-dimensional potential energy surface of the dissociative chemisorption of HCl on Au(111) using neural networks 期刊论文 science china-chemistry, 2014, 卷号: 57, 期号: 1, 页码: 147-155 作者:   收藏  |  浏览/下载：21/0  |  提交时间：2014/09/11 potential energy surface  DFT calculations  neural networks  wave packet  six-dimensional   Six-dimensional quantum dynamics study for the dissociative adsorption of HCl on Au(111) surface 期刊论文 journal of chemical physics, 2013, 卷号: 139, 期号: 18, 页码: 184705 作者:  Liu, Tianhui;  Fu, Bina;  Zhang, Dong H. 收藏  |  浏览/下载：22/0  |  提交时间：2014/09/11 Nonadiabatic dynamics study of bridged-azobenzene by the time-dependent density functional tight-binding method 期刊论文 computational and theoretical chemistry, 2013, 卷号: 1023, 页码: 10-18 作者:  Fan, Guohong;  Liu, Jianyong;  He, Guozhong 收藏  |  浏览/下载：15/0  |  提交时间：2014/09/11 Nonadiabatic dynamics  Photo-isomerization  Zhu-Nakamura theory  Bridged-azobenzene  Time-dependent density functional tight-binding method   Quantum dynamics study on the exchange H + OH+ reaction 期刊论文 computational and theoretical chemistry, 2013, 卷号: 1012, 页码: 1-7 作者:  Xu, Wenwu;  Li, Wenliang;  Zhang, Peiyu 收藏  |  浏览/下载：22/0  |  提交时间：2014/09/11 Quantum  Dynamics  Wavepacket  Potential  Surface  CS