publication

A Publication List of the Laboratory Since 1995

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2008

[1]

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

doi:10.1016/j.chemolab.2007.10.001

[2]

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

doi:10.1016/j.commatsci.2007.05.008

[3]

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

doi:10.1007/s00894-007-0257-9

[4]

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

doi:10.1007/s00894-008-0286-z

[5]

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

doi:10.1016/j.chroma.2008.03.014

[6]	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

[7]	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

[7a]

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

[8]

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

doi:10.1021/jp711413a

[9]

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

doi:10.1039/b717509d

[10]

Da Chen, Wensheng Cai, Xueguang Shao

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

Vibrational Spectroscopy, 2008, 47:113-118

doi:10.1016/j.vibspec.2008.03.002

[11]

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

doi:10.1002/jcc.20938

[12]

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

doi:10.1016/j.cplett.2008.05.031

[13]

Bingchun Xue, Xueguang Shao, Wensheng Cai

Structures and stabilities of multi-terminal carbon nanotube junctions

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

doi:10.1016/j.commatsci.2007.12.020

[14]	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

[15]

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

doi:10.1016/j.talanta.2008.07.011

[16]	Xue Bingchun, Cai Wensheng, Shao Xueguang
	Multi-Terminal Carbon Nanotube Junctions
	Progress In Chemistry, 2008, 20(10):1501-1508

[17]

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

doi:10.1063/1.3037212

[18]

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

[19]	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