A Publication List of the Laboratory Since 1995

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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




Lei Xu, Wensheng Cai and Xueguang Shao


Systematic search for energetically favored isomers of large fullerenes C122C130 and C162C180

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




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




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




SUN Ting-Ting, CAI Wen-Sheng, SHAO Xue-Guang


Molecular dynamics simulations and free energy calculations of cyclodextrin dimers

Science in China (Series B-Chemistry, Chinese Edition), 2008, 38(4):301-307



LIU Zhi-Chao, CAI Wen-Sheng, SHAO Xue-Guang


Outlier detection in near-infrared spectroscopic analysis by using Monte Carlo cross-validation

Science in China (Series B-Chemistry, Chinese Edition), 2008, 38(4):316-323



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

doi: 10.1007/s11426-008-0080-x



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




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




Da Chen, Wensheng Cai, Xueguang Shao


A strategy for enhancing the reliability of near-infrared spectral analysis

Vibrational Spectroscopy, 2008, 47:113-118




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




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




Bingchun Xue, Xueguang Shao, Wensheng Cai


Structures and stabilities of multi-terminal carbon nanotube junctions

Computational Materials Science, 2008, 43(3):531-539




Shi Xue, Cai Wensheng, Shao Xueagung


Local regression method in wavelet domain and its application in near-infrared quantitative analysis

Chinese Journal of Analytical Chemistry, 2008, 36(8):1093-1096



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




Xue Bingchun, Cai Wensheng, Shao Xueguang


Multi-Terminal Carbon Nanotube Junctions

Progress In Chemistry, 2008, 20(10):1501-1508



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




Shi Xue, Cai Wensheng, Shao Xueguang


A local regression method for near-infrared spectral quantitative analysis of tobacco samples

Spectroscopy and Spectral Analysis, 2008, 28(11) : 2561-2564

doi: 10.3964/j.issn.1000-0593(2008)11-2561-04



Xue Bingchun, Cai Wensheng, Shao Xueguang


First-principle theoretical study of structures and properties of finite-length Y-shaped carbon nanotubes

Chemical Journal of Chinese Universities, 2008, 29(12):2407-2412