化学信息学实验室
2017年发表的部分论文目录
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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] | Jin Zhang, Wensheng Cai, Xueguang Shao |
| New algorithms for calibration transfer in near infrared spectroscopy | |
| Progress in Chemistry, 2017, 29(8): 902-910 | |
| [10] | Wang Cuicui, Yu Xiaoming, Cai Wensheng, Shao Xueguang |
| Determination of Serum Urea by Near-infrared Diffuse Reflectance Spectroscopy Using Silver Mirror for Enhancing the Detectability | |
| Chemical Journal of Chinese Universities-Chinese, 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 | |
| NIR news, 2017, 28(8): 12-16 |