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[1]
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Cuicui Wang, Wensheng Cai, Xueguang Shao
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Experimental and chemometric optimization to enhance the
performance of near-infrared diffuse reflectance spectroscopy
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Analytical Letters, 2018,
51(4): 537-546
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[2]
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Haohao Fu, James C. Gumbart, Haochuan Chen, Xueguang
Shao, Wensheng Cai, Christophe Chipot
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BFEE: A User-Friendly Graphical Interface Facilitating
Absolute Binding Free-Energy Calculations
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Journal of Chemical
Information and Modeling, 2018, 58(3): 556-560
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[3]
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Dan Cheng, Wensheng Cai, Xueguang Shao
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Understanding the Interaction Between Oligopeptide and Water
in Aqueous Solution Using Temperature-Dependent Near-Infrared Spectroscopy
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Applied spectroscopy,
2018, 72(9) : 1354-1361
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[4]
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Shuangli Du, Haohao Fu, Xueguang Shao, Christophe
Chipot, Wensheng Cai
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Water-Controlled Switching in Rotaxanes
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Journal of Physical
Chemistry C, 2018, 122(16) : 9229-9234
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[5]
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Xueguang Shao, Xiaoyu Cui, Xiaoming Yu, Wensheng Cai
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Mutual factor analysis for quantitative analysis by temperature
dependent near infrared spectra
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Talanta, 2018, 183:
142–148
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[6]
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Haochuan Chen, Haohao Fu, Xueguang Shao, Christophe
Chipot, Wensheng Cai
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ELF: An extended-lagrangian free energy calculation module
for multiple molecular dynamics engines
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Journal of Chemical
Information and Modeling, 2018, 58(7): 1315-1318
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[7]
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Xuewei Zhu, Xiaoyu Cui, Wensheng
Cai, Xueguang Shao
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Temperature dependent near infrared spectroscopy for understanding
the hydrogen bonding of amines
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Acta
Chimica Sinica, 2018, 76(4) : 298-302
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[8]
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Li Ma, Xiaoyu Cui, Wensheng Cai, Xueguang Shao
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Understanding the function of water during the gelation of
globular proteins by temperature-dependent near infrared spectroscopy
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Physical Chemistry
Chemical Physics, 2018, 20(30) : 20132-20140
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[9]
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Haohao Fu, Hong Zhang, Haochuan Chen, Xueguang Shao,
Christophe Chipot, Wensheng Cai
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Zooming across the free-energy landscape: shaving
barriers, and flooding valleys
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Journal of Physical
Chemistry Letters, 2018, 9(16) : 4738-4745
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[10]
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Haochuan Chen, Haohao Fu, Xueguang Shao, Wensheng Cai
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Importance sampling methods and free energy calculations
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Progress in Chemistry，2018, 30(7) : 921-931
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[11]
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Hong Zhang, Haohao Fu, Xueguang Shao, Christophe Chipot,
Antonio Monari, Francois Dehez, Wensheng Cai
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Conformational changes of DNA induced by a
trans-azobenzene derivative via non-covalent interactions
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Physical Chemistry
Chemical Physics, 2018, 20(35) : 22645-22651
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[12]
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Jin Zhang, Xiaoyu Cui, Wensheng Cai, Xueguang Shao
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Combination of heuristic optimal partner bands for
variable selection in near-infrared spectral analysis
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Journal of Chemometrics,
2018, 32(11): e2971 (DOI: 10.1002/cem.2971)
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[13]
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Xiaoyu Cui, Jin Zhang, Wensheng Cai, Xueguang Shao
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Selecting temperature-dependent variables in
near-infrared spectra for aquaphotomics
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Chemometrics and
Intelligent Laboratory Systems, 2018, 183: 23-28
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[14]
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Jin Zhang, Xiaoyu Cui, Wensheng Cai, Xueguang Shao
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Modified linear model correction: A calibration transfer
method without standard samples
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NIR news, 2018, 29(8):
24–27
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[15]
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Hong Zhang, Wensheng Cai, Xueguang Shao
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Effect of different force fields on B-DNA to A-DNA
conversion
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Chemical Journal of
Chinese Universities-Chinese, 2018, 39(6): 1205-1211
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