化学信息学实验室
2023年发表的部分论文目录

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2023

[1] Li Han, Yan Sun, Yan Wang, Haohao Fu, Chaoshu Duan, Mian Wang, Wensheng Cai and Xueguang Shao
Ultra-high resolution near-infrared spectrum by wavelet packet transform revealing the hydrogen bond interactions
Spectrochim. Acta, Part A, 2023, 289, 122233
[2] Mian Wang, Hongle An, Wengsheng Cai and Xueguang Shao
Wavelet Transform Makes Water an Outstanding Near-Infrared Spectroscopic Probe
Chemosensors 2023, 11(1), 37
[3] Mian Wang, Wensheng Cai, Xueguang Shao
Resolving Near-Infrared Spectra by Generalized Window Factor Analysis for Understanding Interactions in Aqueous Solution
Anal. Lett. 2023, 56(14), 2226–2236
[4] Xia Xu, Li Han, Zhen Zheng, Rui Zhao, Lingjun Li, Xueguang Shao, and Gongyu Li
Composite Multidimensional Ion Mobility-Mass Spectrometry for Improved Differentiation of Stereochemical Modifications
Anal. Chem. 2023, 95(4), 2221-2228.
[5] Changlin Su, Li Han, Hongle An, Wensheng Cai, Xueguang Shao
Structures of water on the surface of anatase TiO2 studied by diffuse reflectance near-infrared spectroscopy
Spectrochim. Acta, Part A, 2023, 296, 122674.
[6] 粟李醴, 邵学广, 蔡文生.
Tau蛋白R2/wt片段形态受渗透剂影响机理的分子动力学模拟
高等学校化学学报. 2023, 44(4), 20220745.
[7] 王岩, 蔡文生, 邵学广
近红外光谱用于低共熔溶剂中水结构的分析
高等学校化学学报, 2023, 44(6): 20230017.
[8] Haohao Fu, Christophe Chipot, Xueguang Shao, Wensheng Cai
Achieving Accurate Standard Protein?Protein Binding Free Energy Calculations through the Geometrical Route and Ergodic Sampling
J. Chem. Inf. Model. 2023, 63(8), 2512-2519
[9] Li Han, Haipeng Wang, Wensheng Cai, Xueguang Shao
Mechanism of Binding of Polyproline to Ice via Interfacial Water: An Experimental and Theoretical Study
J. Phys. Chem. Lett. 2023, 14, 4127-4133.