化学信息学实验室
2017年发表的部分论文目录
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[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 |
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[2] |
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[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 |
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[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 |
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[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 |
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[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 |
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[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 |
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[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
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[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 |
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[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 |
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[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 |
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[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 |
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[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 |
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[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 |