化学信息学实验室
2010年发表的部分论文目录
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2010
| [1] | Ming Jing, Wensheng Cai, Xueguang Shao |
| Multiblock partial least squares regression based on wavelet transform for quantitative analysis of near infrared spectra | |
| Chemometrics and Intelligent Laboratory Systems, 2010, 100(1):22-27 | |
| [2] | Xueguang Shao, Xia Wu, Wensheng Cai |
| Growth pattern of truncated octahedra in AlN (N≤310) clusters | |
| Journal of Physical Chemistry A, 2010, 114(1):29-36 | |
| [3] | 温亚东, 王毅, 王能如, 马翔, 邵学广 |
| 烟草样品近红外光谱的背景校正方法比较 | |
| 烟草科技, 2010, (1):44-46 | |
| [4] | Lei Xu, Xueguang Shao, Wensheng Cai |
| Electronic structures, stabilities, and spectroscopies of the fullerene derivatives C68X4 (X = H, F, Cl) | |
| Journal of Molecular Structure: THEOCHEM, 2010, 945(1-3):33-38 | |
| [5] | Heng Xu, Wensheng Cai, Xueguang Shao |
| Weighted partial least squares regression by variable grouping strategy for multivariate calibration of near infrared spectra | |
| Analytical Methods, 2010, 2:289-294 | |
| [6] | 刘倩, 孙培艳, 高振会, 蔡文生, 邵学广 |
| 衰减全反射傅里叶变换红外光谱技术结合模式识别进行油品鉴别 | |
| 光谱学与光谱分析, 2010, 30(3):663-666 | |
| [7] | Xueguang Shao, Xihui Bian, Wensheng Cai |
| An improved boosting partial least squares method for near-infrared spectroscopic quantitative analysis | |
| Analytica Chimica Acta, 2010, 666(1-2):32-37 | |
| [8] | Yingzhe Liu, Christophe Chipot, Xueguang Shao, Wensheng Cai |
| Solubilizing carbon nanotubes through noncovalent functionalization. Insight from the reversible wrapping of alginic acid around a single-walled carbon nanotube | |
| Journal of Physical Chemistry B, 2010, 114(17):5783-5789 | |
| [9] | Tingting Sun, Xueguang Shao, Wensheng Cai |
| Self-assembly behavior of beta-cyclodextrin and imipramine. A Free energy perturbation study | |
| Chemical Physics, 2010, 371:84-90 | |
| [10] | Peng Liu, Wensheng Cai, Christophe Chipot, Xueguang Shao |
| Thermodynamic insights into the dynamic switching of a cyclodextrin in a bistable molecular shuttle | |
| Journal of Physical Chemistry Letters, 2010, 1:1776-1780 | |
| [11] | 王腾，蔡文生，邵学广 |
| 环糊精的理论计算 | |
| 化学进展, 2010, 22(05):803-811 | |
| [12] | Ming Jing, Wensheng Cai, Xueguang Shao |
| Quantitative determination of the components in corn and tobacco samples by using near-infrared spectroscopy and multiblock partial least squares | |
| Analytical Letters, 2010, 43(12):1910-1921 | |
| [13] | Xueguang Shao, Jun Kang, Wensheng Cai |
| Quantitative determination by temperature dependent near-infrared spectra | |
| Talanta, 2010, 82:1017-1021 | |
| [14] | Xihui Bian, Wensheng Cai, Xueguang Shao, Da Chen, Edward R. Grant |
| Detecting influential observations by cluster analysis and Monte Carlo cross-validation | |
| Analyst, 2010, 135:2841-2847 | |
| [15] | Xueguang Shao, Xihui Bian, Jingjing Liu, Min Zhang, Wensheng Cai |
| Multivariate calibration methods in near infrared spectroscopic analysis | |
| Analytical Methods, 2010, 2:1662-1666 | |
| [16] | Xueguang Shao, Nan Sheng, Wensheng Cai |
| Quantitative analysis of chromium(VI) in dilute solution by using adsorption and diffuse reflectance near-infrared spectroscopy | |
| Chinese Journal of Chemistry, 2010, 28(10):2009-2014 | |
| [17] | Xueguang Shao, Xia Wu, Wensheng Cai |
| Configuration of the surface atoms in AlN (270 ≤ N ≤ 500) clusters | |
| Journal of Physical Chemistry A, 2010, 114(49):12813-12818 |