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浏览/检索结果: 共16条，第1-10条 帮助 限定条件 发表日期：2014    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 Non-adiabatic dynamics of isolated green fluorescent protein chromophore anion 期刊论文 journal of chemical physics, 2014, 卷号: 141, 期号: 23, 页码: 235101 作者:  Zhao, Li;  Zhou, Pan-Wang;  Li, Bin;  Gao, Ai-Hua;  Han, Ke-Li 收藏  |  浏览/下载：16/0  |  提交时间：2015/11/16 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   Bridging the Missing Link between Structure and Fidelity of the RNA-Dependent RNA Polymerase from Poliovirus through Free Energy Simulations 期刊论文 journal of chemical theory and computation, 2014, 卷号: 10, 期号: 11, 页码: 5195-5205 作者:  Shen, Hujun;  Li, Guohui 收藏  |  浏览/下载：26/0  |  提交时间：2015/11/16 Octacoordinate Metal Carbonyls of Lanthanum and Cerium: Experimental Observation and Theoretical Calculation 期刊论文 journal of physical chemistry a, 2014, 卷号: 118, 期号: 40, 页码: 9380-9385 作者:  Xie, Hua;  Wang, Jie;  Qin, Zhengbo;  Shi, Lei;  Tang, Zichao 收藏  |  浏览/下载：21/0  |  提交时间：2015/11/16 Hydrogen bonding tunes the early stage of hydrogen-atom abstracting reaction 期刊论文 physical chemistry chemical physics, 2014, 卷号: 16, 期号: 33, 页码: 17828-17834 作者:  Yang, Yang;  Liu, Lei;  Chen, Junsheng;  Han, Keli 收藏  |  浏览/下载：14/0  |  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 Single Pd Atom Embedded in CeO2(111) for NO Reduction with CO: A First-Principles Study 期刊论文 journal of physical chemistry c, 2014, 卷号: 118, 期号: 23, 页码: 12216-12223 作者:  Ding, Wu-Chen;  Gu, Xiang-Kui;  Su, Hai-Yan;  Li, Wei-Xue 收藏  |  浏览/下载：21/0  |  提交时间：2015/11/16 An investigation into low-lying electronic states of HCS2 via threshold photoelectron imaging 期刊论文 journal of chemical physics, 2014, 卷号: 140, 期号: 21, 页码: 214318 作者:  Qin, Zhengbo;  Cong, Ran;  Liu, Zhiling;  Xie, Hua;  Tang, Zichao 收藏  |  浏览/下载：17/0  |  提交时间：2014/09/11 Framework Stability and Bronsted Acidity of Isomorphously Substituted Interlayer-Expanded Zeolite COE-4: A Density Functional Theory Study 期刊论文 chemphyschem, 2014, 卷号: 15, 期号: 8, 页码: 1700-1707 作者:  Li, Haichao;  Zhou, Danhong;  Tian, Dongxu;  Shi, Chuan;  Mueller, Ulrich 收藏  |  浏览/下载：29/0  |  提交时间：2015/11/16 Bronsted acidity  density functional calculations  interlayer pore expansion  isomorphously substituted COE-4  lamellar zeolites   Homogenous Pd-Catalyzed Asymmetric Hydrogenation of Unprotected Indoles: Scope and Mechanistic Studies 期刊论文 journal of the american chemical society, 2014, 卷号: 136, 期号: 21, 页码: 7688-7700 作者:  Duan, Ying;  Li, Lu;  Chen, Mu-Wang;  Yu, Chang-Bin;  Fan, Hong-Jun 收藏  |  浏览/下载：17/0  |  提交时间：2015/11/16