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| Polarization Effects on the Cellulose Dissolution in Ionic Liquids: Molecular Dynamics Simulations with Polarization Model and Integrated Tempering Enhanced Sampling Method 期刊论文
JOURNAL OF PHYSICAL CHEMISTRY B, 2017
Kan, Zigui; Zhu, Qang; Yang, Lijiang; Huang, Zhixiong; Jin, Biaobing; Ma, Jing
  收藏 | 浏览/下载：4/0 | 提交时间：2017/12/03
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| Critical Assessment of TD-DFT for Excited States of Open-Shell Systems: I. Doublet-Doublet Transitions 期刊论文
JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 2016
Li, Zhendong; Liu, Wenjian
收藏 | 浏览/下载：5/0 | 提交时间：2017/12/03
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| Critical Assessment of Time-Dependent Density Functional Theory for Excited States of Open-Shell Systems: II. Doublet-Quartet Transitions 期刊论文
JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 2016
Li, Zhendong; Liu, Wenjian
收藏 | 浏览/下载：6/0 | 提交时间：2017/12/04
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| Allosteric sites can be identified based on the residue-residue interaction energy difference 期刊论文
proteins, 2014
Ma Xiaomin; Qi Yifei; Lai Luhua
收藏 | 浏览/下载：4/0 | 提交时间：2015/11/11
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| A generalized Peierls-Nabarro model for curved dislocations using discrete Fourier transform 其他
2008-01-01
Wei, He; Xiang, Yang; Ming, Pingbing
收藏 | 浏览/下载：2/0 | 提交时间：2015/11/13
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| Theoretical Studies on Ru-Catalyzed Pauson-Khand-Type [2+2+1] and Related [2+2+1+1] Cycloadditions 期刊论文
organometallics, 2008
Wang, Can; Wu, Yun-Dong
收藏 | 浏览/下载：1/0 | 提交时间：2015/11/12
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| Theoretical investigation on the nature of intramolecular interactions in aminocyclopentadienyl ruthenium hydride complexes 期刊论文
organometallics, 2006
Shi, Fuqiang
收藏 | 浏览/下载：2/0 | 提交时间：2015/11/12
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| Geometry and binding properties of different multiple-state glycine-Fe+/Fe2+ complexes 期刊论文
journal of physical organic chemistry, 2005
Ai, HQ; Bu, YX; Li, P; Li, ZQ; Hu, XQ; Chen, ZD
收藏 | 浏览/下载：4/0 | 提交时间：2015/11/12
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| Magnetic coupling interaction under different spin multiplets in neutral manganese dimer: CASPT2 theoretical investigation 期刊论文
化学物理学快报, 2004
Wang, BW; Chen, ZD
收藏 | 浏览/下载：1/0 | 提交时间：2015/11/12
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| N-苄叉基-2-氨基噻唑及其类似物的构象和分子内的扭曲驱动力 期刊论文
高等学校化学学报, 2001
虞忠衡; 宣正乾; 郭彦伸; 彭晓琪; 王桐信; 金祥林
收藏 | 浏览/下载：1/0 | 提交时间：2015/11/11
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