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CORC

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Perturbative Treatment of Anharmonic Vibrational Effects on Bond Distances: An Extended Langevin Dynamics Method 期刊论文
http://dx.doi.org/10.1002/jcc.23516, 2014
Shen, Tonghao; Su, Neil Qiang; Wu, Anan; Xu, Xin; 吴安安; 徐昕
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
All-thiol-stabilized Ag44 and Au12Ag32 nanoparticles with single-crystal structures 期刊论文
2013
Huayan Yang; 杨华艳; Yu Wang; 王羽; Huaqi Huang; 黄华奇; Lars Gell; Lauri Lehtovaara; Sami Malola; Hannu Häkkinen; Nanfeng Zheng; 郑南峰
收藏  |  浏览/下载：4/0  |  提交时间：2013/09/18
All-thiol-stabilized Ag-44 and Au12Ag32 nanoparticles with single-crystal structures 期刊论文
2013
Huayan Yang; 杨华燕; Yu Wang; Huaqi Huang; 黄华奇; Lars Gell ( Department of Chemistry, Nanoscience Center,University of Jyva¨skyla); Lauri Lehtovaara ( Department of Chemistry, Nanoscience Center,University of Jyva¨skyla); Sami Malola ( Department of Physics, Nanoscience Center, University of Jyva¨skyla); Hannu Ha¨kkinen ( Department of Chemistry, Nanoscience Center,University of Jyva¨skyla); Nanfeng Zheng; 郑南峰
收藏  |  浏览/下载：6/0  |  提交时间：2013/11/08
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
线性响应特征值问题的数值方法研究 学位论文
2013, 2013
滕忠铭
收藏  |  浏览/下载：4/0  |  提交时间：2016/01/13
Donor and acceptor levels of organic photovoltaic compounds from first principles 期刊论文
http://dx.doi.org/10.1039/c2cp43491a, 2013
Dabo, Ismaila; Ferretti, Andrea; Park, Cheol-Hwan; Poilvert, Nicolas; Li, Yanli; Cococcioni, Matteo; Marzari, Nicola; 李艳丽
收藏  |  浏览/下载：3/0  |  提交时间：2015/07/22
Gas-Phase Thermodynamics as a Validation of Computational Catalysis on Surfaces: A Case Study of Fischer-Tropsch Synthesis 期刊论文
http://dx.doi.org/10.1002/cphc.201100909, 2012
Zhang, Igor Ying; Xu, Xin; 徐昕
收藏  |  浏览/下载：7/0  |  提交时间：2015/07/22
Theoretical Investigations of Spin Orbit Coupling and Kinetics in Reaction W + NH3 -> N WH3 期刊论文
2012
Si, Yubing; Zhang, Weiwei; Zhao, Yi; 赵仪
收藏  |  浏览/下载：4/0  |  提交时间：2013/04/22
Theoretical Studies on the Photoinduced Rearrangement Mechanism of a-Santonin 期刊论文
http://dx.doi.org/10.1002/cphc.201100451, 2012
Chen, Xing; Rinkevicius, Zilvinas; Luo, Yi; Agren, Hans; Cao, Zexing; 曹泽星
收藏  |  浏览/下载：1/0  |  提交时间：2013/12/12

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