化学信息学实验室
2019年发表的部分论文目录
2019
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2018
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2017
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2016
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2015
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2014
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2013
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2012
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2011
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2010
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2009
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2008
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2007
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2006
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2005
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2004
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2003
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2002
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2001
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2000
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1999
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1998
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1997
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1996
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1995
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Books
2019
[1] |
Shuyu Wang, Jin Zhang, Cuicui Wang, Xiaoming Yu, Wensheng Cai, Xueguang Shao |
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Determination of triglycerides in human serum by near-infrared diffuse reflectance spectroscopy using silver mirror as a substrate |
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Chinese Chemical Letters, 2019, 30: 111–114 |
[2] |
Shuangli Du, Hongyu Wang, Yueyue Yang, Xizeng Feng, Xueguang Shao, Christophe Chipot, Wensheng Cai |
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Curvature of Buckybowl Corannulene Enhances Its Binding to Proteins |
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Journal of Physical Chemistry C, 2019, 123(1): 922-930 |
[3] |
Jin Zhang, Xiaoyu Cui, Wensheng Cai, Xueguang Shao |
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A variable importance criterion for variable selection in near-infrared spectral analysis |
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Science China-Chemistry, 2019, 62(2): 271–279 |
[4] |
Jin Zhang, Cheng Guo, Xiaoyu Cui, Wensheng Cai, Xueguang Shao |
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A two-level strategy for standardization of near infrared spectra by multi-level simultaneous component analysis |
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Analytica Chimica Acta, 2019, 1050: 25–31 |
[5] |
Shuangli Du, Haohao Fu, Xueguang Shao, Christophe Chipot, Wensheng Cai |
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Addressing polarization phenomena in molecular machines containing transition metal ions with an additive force field |
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Journal of Chemical Theory and Computation, 2019, 15(3): 1841-1847 |
[6] |
Li Wang, Xuewei Zhu, Wensheng Cai, Xueguang Shao |
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Understanding the role of water during the aggregation of poly N, N-dimethylaminoethyl methacrylate) in aqueous solution using temperature-dependent near-infrared spectroscopy |
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Physical Chemistry Chemical Physics, 2019, 21, 5780–5789 |
[7] |
Xiaoyu Cui, Yan Sun, Wensheng Cai, Xueguang Shao |
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Chemometric methods for extracting information from temperature-dependent near-infrared spectra |
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Science China-Chemistry, 2019, 62(5): 583-591 |
[8] |
Hong Zhang, Xueguang Shao, Christophe Chipot, Wensheng Cai |
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pH-Controlled Fluorescence Probes for Rotaxane Isomerization |
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Journal of Physical Chemistry C, 2019, 123(17): 11304-11309 |