化学信息学实验室
2017年发表的部分论文目录

2023 | 2022 | 2021 | 2020 | 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


2017

[1]

Cuicui Wang, Shuyu Wang, Wensheng Cai, Xueguang Shao

 

Silver mirror for enhancing the detection ability of near–infrared diffuse reflectance spectroscopy

 

Talanta, 2017, 162: 123–129

[2]

 Mengli Fan, Xiuwei Liu, Xiaoming Yu, Xiaoyu Cui, Wensheng Cai, Xueguang Shao

 

 Near-infrared spectroscopy and chemometric modelling for rapid diagnosis of kidney disease

 

 Science China - Chemistry, 2017, 60(2): 299-304

[3]

Xiaoyu Cui, Xiuwei Liu, Xiaoming Yu, Wensheng Cai, Xueguang Shao

 

Water can be a probe for sensing glucose in aqueous solutions by temperature dependent near infrared spectra

 

Analytica Chimica Acta, 2017, 957: 47-54

[4]

Mengli Fan, Wensheng Cai, Xueguang Shao

 

Investigating the structural change in protein aqueous solution using temperature-dependent near-infrared spectroscopy and continuous wavelet transform

 

Applied Spectroscopy, 2017, 71(3): 472-479

[5]

Tanfeng Zhao, Haohao Fu, Tony Lehievre, Xueguang Shao, Christophe Chipot, Wensheng Cai

 

The Extended Generalized Adaptive Biasing Force Algorithm for Multidimensional Free-Energy Calculations

 

Journal of Chemical Theory and Computation, 2017, 13(4): 1566-1576

[6]

Ganghui Chu, Wensheng Cai, Xueguang Shao

 

Determination of bovine hemoglobin by near-infrared diffuse reflectance spectroscopy with novel adsorption preconcentration

 

Analytical Letters, 2017, 50(7): 1196-1208

[7]

Haohao Fu, Xueguang Shao, Christophe Chipot, Wensheng Cai

 

The lubricating role of water in the shuttling of rotaxanes

 

Chemical Science, 2017, 8(7): 5087-5094

[8]

Xiu-Wei Liu, Xiao-Yu Cui, Xiao-Ming Yu, Wen-Sheng Cai, Xue-Guang Shao

 

Understanding the thermal stability of human serum proteins with the related near-infrared spectral variables selected by Monte Carlo - uninformative variable elimination

 

Chinese Chemical Letters, 2017, 28: 1447-1452 

[9]

张进 蔡文生 邵学广

 

近红外光谱模型转移新算法

 

化学进展, 2017, 29(8): 902-910

[10]

王翠翠,于晓明,蔡文生,邵学广

 

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

 

高等学校化学学报, 2017, 38(11): 1947-1952

[11]

Xiaoyu Cui, Jin Zhang, Wensheng Cai, Xueguang Shao

 

Chemometric algorithms for analyzing high dimensional temperature dependent near infrared spectra

 

Chemometrics and Intelligent Laboratory Systems, 2017, 170: 109-117

[12]

Tanfeng Zhao, Xueguang Shao, Wensheng Cai

 

Free-energy landscapes of the coupled conformational transition and inclusion processes of altro-cyclodextrins

 

Molecular Simulation 2017, 43(13-16): 977-984

[13]

Shuangshuang Wang, Xueguang Shao, Wensheng Cai

 

Solvent and structure effects on the shuttling in pillar[5]arene/triazole rotaxanes

 

Journal of Physical Chemistry C, 2017, 121(45): 25547-25553

[14]

Xueguang Shao, Xiaoyu Cui, Yan Liu, Zhenzhen Xia, Wensheng Cai

 

Understanding the molecular interaction in solutions by chemometric resolution of near-infrared spectra

 

Chemistry Select, 2017, 2(31): 10027-10032