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
中国科学 B, 2008, 38(4): 301-307
[150] 刘智超, 蔡文生, 邵学广


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

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


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
[159] 薛冰纯,蔡文生,邵学广
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


光谱学与光谱分析, 2008, 28(11): 2561-2564
[162] 薛冰纯,蔡文生,邵学广


高等学校化学学报, 2008, 29(12):2407-2412