2008
[144] |
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 |
| [145] | 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 |
| [146] | 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 |
| [147] | Yanmin Yu, Wensheng Cai, Christophe Chipot, Tingting Sun, and Xueguang Shao |
Spatial Arrangement of a-Cyclodextrins in a Rotaxane. Insights from Free-Energy Calculations |
|
| Journal of Physics Chemistry B, 2008, 112: 5268-5271 |
| [148] | Zhichao Liu, Wensheng Cai and 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 |
| [149] | 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, 2008, 38(4): 301-307 | |
| [150] | 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, 2008, 38(4): 316-323 | |
| [150a] | 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 | |
| [151] | 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 | |
| [152] | Alexandre Beautrait, Vincent Leroux, Matthieu Chavent, Léo Ghemtio, Marie-Dominique Devignes, Malika Smail-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: 135-148 | |
| [153] | 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: 393-401 |
| [154] | Da Chen, Wensheng Cai and Xueguang Shao |
| A Strategy for Enhancing the Reliability of Near-infrared Spectral Analysis | |
| Vibrational Spectroscopy, 2008, 47: 113-118 |
| [155] | Bingchun Xue, Xueguang Shao and Wensheng Cai |
| Structures and stabilities of multi-terminal carbon nanotube junctions | |
| Computational Materials Science, 2008, 43: 531-539 |
| [156] | 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 |
| [157] | 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 |
| [158] | 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 |
| [159] | 薛冰纯，蔡文生，邵学广 |
| 异型碳纳米管 | |
| 化学进展, 2008, 20(10):1501-1508 |
| [160] | 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 |
| [161] | 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 |
| [162] | 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 |