化学信息学实验室
2016年发表的部分论文目录
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2016
| [1] | Peng Liu, Xueguang Shao, Christophe Chipot, Wensheng Cai |
| The true nature of rotary movements in rotaxanes | |
| Chemical Science, 2016, 7(1) : 457-462 | |
| [2] | 祁丽华, 蔡文生, 邵学广 |
| 直链烷烃近红外光谱的温度效应与应用研究 | |
| 化学学报, 2016, 74 (2) : 172-178 | |
| [3] | 李正风, 徐广晋, 王家俊, 杜国荣, 蔡文生, 邵学广 |
| 模型诊断用于近红外光谱建模校正集中奇异样本的识别 | |
| 分析化学, 2016, 44(2) : 305 - 309 | |
| [4] | Ying Liu, Christophe Chipot, Xueguang Shao, Wensheng Cai |
| How does the solvent modulate shuttling in a pillararene/imidazolium [2] rotaxane? Insights from free energy calculations | |
| Journal of Physical Chemistry C, 2016, 120(11): 6287-6293 | |
| [5] | Jiajun Wang, Zhengfeng Li, Yi Wang, Yan Liu, Wensheng Cai, Xueguang Shao |
| A dual model strategy to transfer multivariate calibration models for near-infrared spectral analysis | |
| Spectroscopy Letters, 2016, 48(5): 348-354 | |
| [6] | Cuicui Wang, Wensheng Cai, Xueguang Shao |
| Determination of bilirubin using near infrared diffuse reflectance spectroscopy with selective concentration on beta-cyclodextrin | |
| Journal of Near Infrared Spectroscopy, 2016, 24(4): 345-352 | |
| [7] | Yan Liu, Wensheng Cai, Xueguang Shao |
| Linear model correction: a method for transferring a near-infrared multivariate calibration model without standard samples | |
| Spectrochimica Acta Part A-Molecular and Biomolecular Spectroscopy, 2016, 169: 197-201 | |
| [8] | Shuangshuang Wang, Tanfeng Zhao, Xueguang Shao, Christophe Chipot, Wensheng Cai |
| Complex movements in rotaxanes: shuttling coupled with conformational transition of cyclodextrins | |
| Journal of Physical Chemistry C, 2016, 120(34): 19479-19486 | |
| [9] | Haohao Fu, Xueguang Shao, Christophe Chipot, Wensheng Cai |
| Extended adaptive biasing force algorithm. an on-the-fly implementation for accurate free-energy calculations | |
| Journal of Chemical Theory and Computation, 2016, 12(8): 3506-3513 | |
| [10] | Shen Wen, Shao Xueguang, Cai Wensheng |
| Inclusion mechanism of cyclodextrins with glutathione | |
| Chemical Journal of Chinese Universities, 2016, 37(10): 1809-1816 | |
| [11] | Ma Xiao-Xu, Wang Cui-Cui, Cai Wen-Sheng, Shao Xue-Guang |
| Quantification of albumin in urine using preconcentration and near-infrared diffuse reflectance spectroscopy | |
| Chinese Chemical Letters, 2016, 27(10): 1597-1601 | |
| [12] | Xiaoyu Cui, Wensheng Cai, Xueguang Shao |
| Glucose induced variation of water structure from temperature dependent near infrared spectra | |
| RSC Advances, 2016, 6(107): 105729-105736 | |
| [13] | Zhiyou Zong, Ronglin He, Haohao Fu, Tanfeng Zhao, Shulin Chen, Xueguang Shao, Dongyuan Zhang, Wensheng Cai |
| Pretreating cellulases with hydrophobins for improving bioconversion of cellulose: an experimental and computational study | |
| Green Chemistry, 2016, 18(24) : 6666-6674 | |
| [14] | 张伊挺, 王翠翠, 樊梦丽, 蔡文生, 邵学广 |
| 基于便携式近红外光谱仪的重金属离子定量分析研究 | |
| 光谱学与光谱分析, 2016, 36(12): 4100-4104 | |
| [15] | Xihui Bian, Shujuan Li, Xueguang Shao, Peng Liu |
| Variable space boosting partial least squares for multivariate calibration of near-infrared spectroscopy | |
| Chemometrics and Intelligent Laboratory Systems, 2016, 158(): 174-179 | |
| [16] | Cuicui Wang, Wensheng Cai, Xueguang Shao |
| Determination of cysteine using near-infrared diffuse reflectance spectroscopy with enrichment via thiol-maleimide click reaction | |
| Chemical Research in Chinese Universities, 2016, 32(6):912-916 |