化学信息学实验室
2017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
2017
[1] |
Cuicui Wang, Shuyu Wang, Wensheng Cai, Xueguang Shao |
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Silver mirror for enhancing the detection ability of near–infrared diffuse reflectance spectroscopy |
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Talanta, 2017, 162: 123–129 |
[2] |
Mengli Fan, Xiuwei Liu, Xiaoming Yu, Xiaoyu Cui, Wensheng Cai, Xueguang Shao |
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Near-infrared spectroscopy and chemometric modelling for rapid diagnosis of kidney disease |
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Science China - Chemistry, 2017, 60(2): 299-304 |
[3] |
Xiaoyu Cui, Xiuwei Liu, Xiaoming Yu, Wensheng Cai, Xueguang Shao |
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Water can be a probe for sensing glucose in aqueous solutions by temperature dependent near infrared spectra |
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Analytica Chimica Acta, 2017, 957: 47-54 |
[4] |
Mengli Fan, Wensheng Cai, Xueguang Shao |
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Investigating the structural change in protein aqueous solution using temperature-dependent near-infrared spectroscopy and continuous wavelet transform |
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Applied Spectroscopy, 2017, 71(3): 472-479 |
[5] |
Tanfeng Zhao, Haohao Fu, Tony Lehievre, Xueguang Shao, Christophe Chipot, Wensheng Cai |
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The Extended Generalized Adaptive Biasing Force Algorithm for Multidimensional Free-Energy Calculations |
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Journal of Chemical Theory and Computation, 2017, 13(4): 1566-1576 |
[6] |
Ganghui Chu, Wensheng Cai, Xueguang Shao |
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Determination of bovine hemoglobin by near-infrared diffuse reflectance spectroscopy with novel adsorption preconcentration |
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Analytical Letters, 2017, 50(7): 1196-1208 |
[7] |
Haohao Fu, Xueguang Shao, Christophe Chipot, Wensheng Cai |
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The lubricating role of water in the shuttling of rotaxanes |
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Chemical Science, 2017, 8(7): 5087-5094 |
[8] |
Xiu-Wei Liu, Xiao-Yu Cui, Xiao-Ming Yu, Wen-Sheng Cai, Xue-Guang Shao |
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Understanding the thermal stability of human serum proteins with the related near-infrared spectral variables selected by Monte Carlo - uninformative variable elimination |
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Chinese Chemical Letters, 2017, 28: 1447-1452 |
[9] |
张进 蔡文生 邵学广 |
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近红外光谱模型转移新算法 |
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化学进展, 2017, 29(8): 902-910 |
[10] |
王翠翠,于晓明,蔡文生,邵学广 |
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银镜增强的近红外漫反射光谱分析检测用于血清尿素的测定 |
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高等学校化学学报, 2017, 38(11): 1947-1952 |
[11] |
Xiaoyu Cui, Jin Zhang, Wensheng Cai, Xueguang Shao |
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Chemometric algorithms for analyzing high dimensional temperature dependent near infrared spectra |
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Chemometrics and Intelligent Laboratory Systems, 2017, 170: 109-117 |
[12] |
Tanfeng Zhao, Xueguang Shao, Wensheng Cai |
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Free-energy landscapes of the coupled conformational transition and inclusion processes of altro-cyclodextrins |
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Molecular Simulation 2017, 43(13-16): 977-984 |
[13] |
Shuangshuang Wang, Xueguang Shao, Wensheng Cai |
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Solvent and structure effects on the shuttling in pillar[5]arene/triazole rotaxanes |
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Journal of Physical Chemistry C, 2017, 121(45): 25547-25553 |
[14] |
Xueguang Shao, Xiaoyu Cui, Yan Liu, Zhenzhen Xia, Wensheng Cai |
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Understanding the molecular interaction in solutions by chemometric resolution of near-infrared spectra |
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Chemistry Select, 2017, 2(31): 10027-10032 |