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

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


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


中国科学(B: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


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
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


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


高等学校化学学报, 2008, 29(12):2407-2412