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CORC

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DFT and TD-DFT studies on osmacycle dyes with tunable photoelectronic properties for solar cells 期刊论文
http://dx.doi.org/10.1007/s00214-014-1531-4, 2014
Sun, Mingjun; Cao, Zexing; 曹泽星
收藏  |  浏览/下载：121/0  |  提交时间：2015/07/22
结构转变方式对光致变色分子开关输运性能影响的从头计算研究（英文） 期刊论文
http://electrochem.xmu.edu.cn/CN/abstract/abstract10072.shtml, 2014
贺园园; 赵健伟; HE Yuan-yuan; ZHAO Jian-wei
收藏  |  浏览/下载：7/0  |  提交时间：2014/07/07
Mechanism, Reactivity, and Selectivity in Rh(III)-Catalyzed Phosphoryl-Directed Oxidative C-H Activation/Cyclization: A DFT Study 期刊论文
http://dx.doi.org/10.1021/jo500616g, 2014
Liu, Liu; Wu, Yile; Wang, Tao; Gao, Xiang; Zhu, Jun; Zhao, Yufen; 汪涛; 朱军; 赵玉芬
收藏  |  浏览/下载：5/0  |  提交时间：2015/07/22
Molecular properties of excited electronic state: Formalism, implementation, and applications of analytical second energy derivatives within the framework of the time-dependent density functional theory/molecular mechanics 期刊论文
http://dx.doi.org/10.1063/1.4863563, 2014
Zeng, Qiao; Liu, Jie; Liang, WanZhen; 刘婕; 梁万珍
收藏  |  浏览/下载：6/0  |  提交时间：2015/07/22
受限于单壁碳纳米管中水分子结构、能量以及振动频率的密度泛函研究 期刊论文
2014
王新华; 冯莉; 曹泽星
收藏  |  浏览/下载：4/0  |  提交时间：2016/05/17
The Stannylphosphide Anion Reagent Sodium Bis(triphenylstannyl) Phosphide: Synthesis, Structural Characterization, and Reactions with Indium, Tin, and Gold Electrophiles 期刊论文
http://dx.doi.org/10.1021/ic403178j, 2014
Cummins, Christopher C.; Huang, Chao; Miller, Tabitha J.; Reintinger, Markus W.; Stauber, Julia M.; Tannou, Isabelle; Tofan, Daniel; Toubaei, Abouzar; Velian, Alexandra; Wu, Gang; 黄超
收藏  |  浏览/下载：5/0  |  提交时间：2015/07/22
Energy Decomposition Scheme Based on the Generalized Kohn-Sham Scheme 期刊论文
http://dx.doi.org/10.1021/jp500405s, 2014
Su, Peifeng; Jiang, Zhen; Chen, Zuochang; Wu, Wei; 苏培峰; 吴玮
收藏  |  浏览/下载：4/0  |  提交时间：2015/07/22
Experimental and Theoretical Study on Palladium-Catalyzed C-P Bond Formation via Direct Coupling of Triarylbismuths with P(O)-H Compounds 期刊论文
http://dx.doi.org/10.1021/jo402392t, 2014
Wang, Tao; Sang, Shuai; Liu, Liu; Qiao, Hongwei; Gao, Yuxing; Zhao, Yufen; 王涛; 赵玉芬
收藏  |  浏览/下载：4/0  |  提交时间：2015/07/22
The V state of ethylene: valence bond theory takes up the challenge 期刊论文
http://dx.doi.org/10.1007/s00214-013-1441-x, 2014
Wu, Wei; Zhang, Huaiyu; Braida, Benoit; Shaik, Sason; Hiberty, Philippe C.; 吴玮
收藏  |  浏览/下载：15/0  |  提交时间：2015/07/22
Double Role of the Hydroxy Group of Phosphoryl in Palladium(II)-Catalyzed ortho-Olefination: A Combined Experimental and Theoretical Investigation 期刊论文
http://dx.doi.org/10.1021/jo402307x, 2014
Liu, Liu; Yuan, Hang; Fu, Tingting; Wang, Tao; Gao, Xiang; Zeng, Zhiping; Zhu, Jun; Zhao, Yufen; 曾志平; 朱军; 赵玉芬
收藏  |  浏览/下载：5/0  |  提交时间：2015/07/22

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