化学信息学实验室
2016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
2016
[1] |
Peng Liu, Xueguang Shao, Christophe Chipot, Wensheng Cai |
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The true nature of rotary movements in rotaxanes |
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Chemical Science, 2016, 7(1) : 457-462 |
[2] |
祁丽华, 蔡文生, 邵学广 |
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直链烷烃近红外光谱的温度效应与应用研究 |
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化学学报, 2016, 74 (2) : 172-178 |
[3] |
李正风, 徐广晋, 王家俊, 杜国荣, 蔡文生, 邵学广 |
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模型诊断用于近红外光谱建模校正集中奇异样本的识别 |
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分析化学, 2016, 44(2) : 305 - 309 |
[4] |
Ying Liu, Christophe Chipot, Xueguang Shao, Wensheng Cai |
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How does the solvent modulate shuttling in a pillararene/imidazolium [2] rotaxane? Insights from free energy calculations |
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Journal of Physical Chemistry C, 2016, 120(11): 6287-6293 |
[5] |
Jiajun Wang, Zhengfeng Li, Yi Wang, Yan Liu, Wensheng Cai, Xueguang Shao |
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A dual model strategy to transfer multivariate calibration models for near-infrared spectral analysis |
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Spectroscopy Letters, 2016, 48(5): 348-354 |
[6] |
Cuicui Wang, Wensheng Cai, Xueguang Shao |
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Determination of bilirubin using near infrared diffuse reflectance spectroscopy with selective concentration on beta-cyclodextrin |
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Journal of Near Infrared Spectroscopy, 2016, 24(4): 345-352 |
[7] |
Yan Liu, Wensheng Cai, Xueguang Shao |
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Linear model correction: a method for transferring a near-infrared multivariate calibration model without standard samples |
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Spectrochimica Acta Part A-Molecular and Biomolecular Spectroscopy, 2016, 169: 197-201 |
[8] |
Shuangshuang Wang, Tanfeng Zhao, Xueguang Shao, Christophe Chipot, Wensheng Cai |
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Complex movements in rotaxanes: shuttling coupled with conformational transition of cyclodextrins |
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Journal of Physical Chemistry C, 2016, 120(34): 19479-19486 |
[9] |
Haohao Fu, Xueguang Shao, Christophe Chipot, Wensheng Cai |
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Extended adaptive biasing force algorithm. an on-the-fly implementation for accurate free-energy calculations |
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Journal of Chemical Theory and Computation, 2016, 12(8): 3506-3513 |
[10] |
Shen Wen, Shao Xueguang, Cai Wensheng |
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Inclusion mechanism of cyclodextrins with glutathione |
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Chemical Journal of Chinese Universities, 2016, 37(10): 1809-1816 |
[11] |
Ma Xiao-Xu, Wang Cui-Cui, Cai Wen-Sheng, Shao Xue-Guang |
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Quantification of albumin in urine using preconcentration and near-infrared diffuse reflectance spectroscopy |
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Chinese Chemical Letters, 2016, 27(10): 1597-1601 |
[12] |
Xiaoyu Cui, Wensheng Cai, Xueguang Shao |
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Glucose induced variation of water structure from temperature dependent near infrared spectra |
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RSC Advances, 2016, 6(107): 105729-105736 |
[13] |
Zhiyou Zong, Ronglin He, Haohao Fu, Tanfeng Zhao, Shulin Chen, Xueguang Shao, Dongyuan Zhang, Wensheng Cai |
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Pretreating cellulases with hydrophobins for improving bioconversion of cellulose: an experimental and computational study |
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Green Chemistry, 2016, 18(24) : 6666-6674 |
[14] |
张伊挺, 王翠翠, 樊梦丽, 蔡文生, 邵学广 |
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基于便携式近红外光谱仪的重金属离子定量分析研究 |
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光谱学与光谱分析, 2016, 36(12): 4100-4104 |
[15] |
Xihui Bian, Shujuan Li, Xueguang Shao, Peng Liu |
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Variable space boosting partial least squares for multivariate calibration of near-infrared spectroscopy |
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Chemometrics and Intelligent Laboratory Systems, 2016, 158(): 174-179 |
[16] |
Cuicui Wang, Wensheng Cai, Xueguang Shao |
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Determination of cysteine using near-infrared diffuse reflectance spectroscopy with enrichment via thiol-maleimide click reaction |
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Chemical Research in Chinese Universities, 2016, 32(6):912-916 |