2008
|
[254] |
Wensheng Cai, Yankun Li, Xueguang Shao |
|
A variable selection method based on uninformative variable elimination for multivariate calibration of near-infrared spectra |
|
|
Chemometrics and Intelligent Laboratory Systems, 2008, 90(2):188-194 |
| [255] | Lei Xu, Wensheng Cai and Xueguang Shao |
|
Systematic search for energetically favored isomers of large fullerenes C122–C130 and C162–C180 |
|
| Computational Materials Science, 2008, 41(4):522-528 |
| [256] |
Alexandre Beautrait, Vincent Leroux, Matthieu Chavent, Leo Ghemtio, Marie-Dominique Devignes, Malika Smaiel-Tabbone, Wensheng Cai, Xuegang Shao, Gilles Moreau, Peter Bladon, Jianhua Yao, Bernard Maigret |
|
Multiple-step virtual screening using VSM-G: overview and validation of fast geometrical matching enrichment |
|
| Journal of Molecular Modeling, 2008, 14(2): 135-148 |
| [257] | Wensheng Cai, Jiawei Xu, Xueguang Shao, Vincent Leroux, Alexandre Beautrait, Bernard Maigret |
|
SHEF: a vHTS geometrical filter using coefficients of spherical harmonic molecular surfaces |
|
| Journal of Molecular Modeling, 2008, 14(5): 393-401 |
| [258] | Zhichao Liu, Wensheng Cai, Xueguang Shao |
|
Sequential extraction of mass spectra and chromatographic profiles from overlapping gas chromatography – mass spectroscopy signals |
|
| Journal of Chromatography A, 2008, 1190(1-2):358-364 |
| [259] | 孙婷婷, 蔡文生, 邵学广 |
|
环糊精二聚体的分子动力学模拟与自由能计算 |
|
| 中国科学(B辑:化学), 2008, 38(4):301-307 |
| [260] | 刘智超, 蔡文生, 邵学广 |
|
蒙特卡洛交叉验证用于近红外光谱奇异样本的识别 |
|
| 中国科学(B辑:化学), 2008, 38(4):316-323 |
| [260a] | Zhichao Liu, Wensheng Cai, Xueguang Shao |
| Outlier detection in near-infrared spectroscopic analysis by using Monte Carlo cross-validation | |
| Science in China, Series B-Chemistry, 2008, 51(8):751-759 |
| [261] | Yanmin Yu, Wensheng Cai, Christophe Chipot, Tingting Sun, Xueguang Shao |
| Spatial arrangement of alpha-cyclodextrins in a rotaxane. Insights from free-energy calculations | |
| Journal of Physical Chemistry B, 2008, 112(17):5268-5271 |
| [262] | Wensheng Cai, Tingting Sun, Xueguang Shao, Christophe Chipot |
|
Can the anomalous aqueous solubility of b-cyclodextrin be explained by its hydration free energy alone? |
|
| Physical Chemistry Chemical Physics, 2008, 10, 3236-3243 |
| [263] | Da Chen, Wensheng Cai, Xueguang Shao |
| A strategy for enhancing the reliability of near-infrared spectral analysis | |
| Vibrational Spectroscopy, 2008, 47:113-118 |
| [264] | Xueguang Shao, Xiaoli Yang, Wensheng Cai |
|
A dynamic lattice searching method with interior operation for unbiased optimization of large Lennard-Jones clusters |
|
| Journal of Computational Chemistry, 2008, 29(11): 1772-1779 |
| [265] | Xueguang Shao, Xiaoli Yang, Wensheng Cai |
| Geometry optimization and structural distribution of the silver clusters from Ag170 to Ag310 | |
| Chemical Physics Letters, 2008, 460(1-3):315-318 |
| [266] | Bingchun Xue, Xueguang Shao, Wensheng Cai |
|
Structures and stabilities of multi-terminal carbon nanotube junctions |
|
| Computational Materials Science, 2008, 43(3):531-539 |
| [267] | 石雪, 蔡文生, 邵学广 |
|
基于小波系数的近红外光谱局部建模方法与应用研究 |
|
| 分析化学, 2008, 36(8):1093-1096 |
| [268] | Qian Liu, Wensheng Cai, Xueguang Shao |
| Determination of seven polyphenols in water by high performance liquid chromatography combined with preconcentration | |
| Talanta, 2008, 77(2):679-683 |
| [269] | 薛冰纯，蔡文生，邵学广 |
| 异型碳纳米管 | |
| 化学进展, 2008, 20(10):1501-1508 |
| [270] | Lei Xu, Yi Lin, Wensheng Cai, Xueguang Shao |
| From multilayered graphite flakes to nanostructures: A tight-binding molecular dynamics study | |
| Journal of Chemical Physics, 2008, 129, 224709 |
| [271] | 石雪，蔡文生，邵学广 |
|
局部建模方法用于烟草样品的近红外光谱定量分析 |
|
| 光谱学与光谱分析, 2008, 28(11): 2561-2564 |
| [272] | 薛冰纯，蔡文生，邵学广 |
|
有限长Y型碳纳米管结构和性质的第一性原理研究 |
|
| 高等学校化学学报, 2008, 29(12):2407-2412 |