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On the Nature of Blueshifting Hydrogen Bonds 期刊论文
http://dx.doi.org/10.1002/chem.201402189, 2014
Mo, Yirong; Wang, Changwei; Guan, Liangyu; Braida, Benoit; Hiberty, Philippe C.; Wu, Wei; 莫亦荣; 吴玮
收藏  |  浏览/下载：121/0  |  提交时间：2015/07/22
Charge-Shift Bonding Emerges as a Distinct Electron-Pair Bonding Family from Both Valence Bond and Molecular Orbital Theories 期刊论文
http://dx.doi.org/10.1021/ct500367s, 2014
Zhang, Huaiyu; Danovich, David; Wu, Wei; Braida, Benoit; Hiberty, Philippe C.; Shaik, Sason; 吴玮
收藏  |  浏览/下载：4/0  |  提交时间：2015/07/22
Temperature-dependent mechanical properties of alpha-/beta-Nb5Si3 phases from first-principles calculations 期刊论文
http://dx.doi.org/10.1016/j.intermet.2013.10.027, 2014
Xu, Weiwei; Han, Jiajia; Wang, Cuiping; Zhou, Yi; Wang, Yi; Kang, Yongwang; Wen, Bin; Liu, Xingjun; Liu, Zi-Kui; 王翠萍; 刘兴军
收藏  |  浏览/下载：3/0  |  提交时间：2015/07/22
高效金属双卟啉染料的计算设计及其敏化TiO_2半导体复合体系的理论研究 期刊论文
2013
朱纯; 曹泽星
收藏  |  浏览/下载：3/0  |  提交时间：2016/05/17
Unique Metal Dicorrole Dyes with Excellent Photoelectronic Properties for Solar Cells: Insight from Density Functional Calculations 期刊论文
http://dx.doi.org/10.1021/jp403793f, 2013
Zhu, Chun; Liang, Jinxia; Cao, Zexing; 曹泽星
收藏  |  浏览/下载：6/0  |  提交时间：2015/07/22
Electronic and optical properties of the triphenylamine-based organic dye sensitized TiO2 semiconductor: insight from first principles calculations 期刊论文
http://dx.doi.org/10.1039/c3cp51019k, 2013
Liang, Jinxia; Zhu, Chun; Cao, Zexing; 曹泽星
收藏  |  浏览/下载：5/0  |  提交时间：2015/07/22
Structural and Electronic Properties of Superlattice Composed of Graphene and Monolayer MoS2 期刊论文
http://dx.doi.org/10.1021/jp404080z, 2013
Li, X. D.; Yu, S.; Wu, S. Q.; Wen, Y. H.; Zhou, S.; Zhu, Z. Z.; 朱梓忠
收藏  |  浏览/下载：2/0  |  提交时间：2015/07/22
Unique Metal Di-Porphyrin Dyes with Excellent Photoelectronic Properties for Solar Cells: Insight from Density Functional Calculations 期刊论文
http://dx.doi.org/10.6023/A13080914, 2013
Zhu Chun; Cao Zexing; 朱春辉; 曹泽星
收藏  |  浏览/下载：2/0  |  提交时间：2015/07/22
First-principles investigation of electronic, mechanical and thermodynamic properties of L1(2) ordered Co-3(M, W) (M = Al, Ge, Ga) phases 期刊论文
http://dx.doi.org/10.1016/j.actamat.2013.05.032, 2013
Xu, W. W.; Han, J. J.; Wang, Y.; Wang, C. P.; Liu, X. J.; Liu, Z. -K.; 王翠萍; 刘兴军
收藏  |  浏览/下载：3/0  |  提交时间：2015/07/22
Strength and bonding nature of superhard Z-carbon from first-principle study 期刊论文
2012
Qin, Jiaqian; Hou, Zhufeng; 候柱锋; Zhang, Xinyu
收藏  |  浏览/下载：3/0  |  提交时间：2013/03/25

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