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南开大学化学系
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化学信息学实验室
2019年发表的部分论文目录

2019 | 2018 | 2017 | 2016 | 2015 | 2014 | 2013 | 2012 | 2011 | 2010 | 2009 | 2008 | 2007 | 2006 | 2005 | 2004 | 2003 | 2002 | 2001 | 2000 | 1999 | 1998 | 1997 | 1996 | 1995 | Books


2019

[1]

Shuyu Wang, Jin Zhang, Cuicui Wang, Xiaoming Yu, Wensheng Cai, Xueguang Shao

 

Determination of triglycerides in human serum by near-infrared diffuse reflectance spectroscopy using silver mirror as a substrate

 

Chinese Chemical Letters, 2019, 30: 111–114

[2]

Shuangli Du, Hongyu Wang, Yueyue Yang, Xizeng Feng, Xueguang Shao, Christophe Chipot, Wensheng Cai

 

Curvature of Buckybowl Corannulene Enhances Its Binding to Proteins

 

Journal of Physical Chemistry C, 2019, 123(1): 922-930

doi:

[3]

Jin Zhang, Xiaoyu Cui, Wensheng Cai, Xueguang Shao

 

A variable importance criterion for variable selection in near-infrared spectral analysis

 

Science China-Chemistry, 2019, 62(2): 271­–279

[4]

Jin Zhang, Cheng Guo, Xiaoyu Cui, Wensheng Cai, Xueguang Shao

 

A two-level strategy for standardization of near infrared spectra by multi-level simultaneous component analysis

 

Analytica Chimica Acta, 2019, 1050: 25–31

[5]

Shuangli Du, Haohao Fu, Xueguang Shao, Christophe Chipot, Wensheng Cai

 

Addressing polarization phenomena in molecular machines containing transition metal ions with an additive force field

 

Journal of Chemical Theory and Computation, 2019, 15(3): 1841-1847

[6]

Li Wang, Xuewei Zhu, Wensheng Cai, Xueguang Shao

 

Understanding the role of water during the aggregation of poly N, N-dimethylaminoethyl methacrylate) in aqueous solution using temperature-dependent near-infrared spectroscopy

 

Physical Chemistry Chemical Physics, 2019, 21, 5780–5789

[7]

Xiaoyu Cui, Yan Sun, Wensheng Cai, Xueguang Shao

 

Chemometric methods for extracting information from temperature-dependent near-infrared spectra

 

Science China-Chemistry, 2019, 62(5): 583-591

[8]

Hong Zhang, Xueguang Shao, Christophe Chipot, Wensheng Cai

 

pH-Controlled Fluorescence Probes for Rotaxane Isomerization

 

Journal of Physical Chemistry C, 2019, 123(17): 11304-11309