A Publication List of the Laboratory Since 1995

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2005

[1]	Weimin Guo, Wensheng Cai, Xueguang Shao, Zhongxiao Pan
	Application of genetic stochastic resonance algorithm to quantitative structure-activity relationship study
	Chemometrics and Intelligent Laboratory Systems, 2005,75(2):181-188 doi:10.1016/j.chemolab.2004.07.004

[2]	Longjiu Cheng, Wensheng Cai, Xueguang Shao
	Geometry optimization and conformation analysis of (C60)N clusters by using a dynamic lattice-searching method
	ChemPhysChem, 2005, 6(2):261-266 doi:10.1002/cphc.200400425

[3]	Longjiu Cheng, Wensheng Cai, Xueguang Shao
	An energy-based perturbation and a taboo strategy for improving the searching ability of stochastic structural optimization methods
	Chemical Physics Letters, 2005, 404(1-3):182-186 doi:10.1016/j.cplett.2005.01.067

[4]	Wang Guoqing, Shao Xueguang
	A discrete wavelet transform-genetic algorithm-cross validation approach for high ratio compression and variable selection of near-infrared spectral data
	Chinese Journal of Analytical Chemistry, 2005, 33(2):191-194

[5]	Da Chen, Xueguang Shao, Bin Hu, Qingde Su
	Simultaneous wavelength selection and outlier detection in multivariate regression of near-infrared spectra
	Analytical Sciences, 2005, 21(2):161-166

[6]	Huan Zhan, Wensheng Cai, Qingxiang Guo, Xueguang Shao
	A theoretical investigation of small Si/C clusters by a combination of MM and QM method
	Chemical Physics Letters, 2005, 405(1-3):97-102 doi:10.1016/j.cplett.2005.02.016

[7]	Su ZhenQiang, Xu JiaWei, Cai WenSheng, Shao XueGuang
	A computational grid based on globus toolkit and Sun^TM ONE grid engine
	Computers and Applied Chemistry, 2005, 22(2):81-84

[8]	Da Chen, Bin Hu, Xueguang Shao, Qingde Su
	A new hybrid strategy for constructing a robust calibration model for near-infrared spectral analysis
	Analytical and Bioanalytical Chemistry, 2005, 381(3):795-805 doi:10.1007/s00216-004-2937-y

[9]	Wang Wei, Cai Wensheng, Shao Xueguang
	Progress in Fourier Transform Ion Cyclotron Resonance Mass Spectroscopy
	Progress in Chemistry, 2005, 17(2):336-342

[10]	Wensheng Cai, Lei Xu, Nan Shao, Xueguang Shao, Qingxiang Guo
	An efficient approach for theoretical study on the low-energy isomers of large fullerenes C90-C140
	The Journal of Chemical Physics, 2005, 122(18), 184318 http://scitation.aip.org/journals/doc/JCPSA6-ft/vol_122/iss_18/184318_1.html

[11]	Wensheng Cai, Xuexia Yao, Xueguang Shao, Zhongxiao Pan
	Bimodal complexations of steroids with cyclodextrins by a flexible docking algorithm
	Journal of Inclusion Phenomena and Macrocyclic Chemistry, 2005, 51: 41–51 http://dx.doi.org/10.1007/s10847-004-5238-3

[12]	Xueguang Shao, Yuhong Xiang, Wensheng Cai
	Structural Transition from Icosahedra to Decahedra of Large Lennard-Jones Clusters
	Journal of Physical Chemistry A, 2005, 109(23):5193-5197 http://dx.doi.org/10.1021/jp051541j 50 free electronic reprints are being offered at: http://pubs.acs.org/cgi-bin/download.pl?jp051541j/d5tE

[13]	Wensheng Cai, Yanmin Yu, Xueguang Shao
	Chiral recognition of aromatic compounds by β-cyclodextrin based on bimodal complexation
	Journal of Molecular Modeling, 2005, 11(3):186-193 http://dx.doi.org/10.1007/s00894-004-0233-6

[14]	Xueguang Shao, Xiaomeng Liu, and Wensheng Cai
	Structural optimization of silver clusters up to 80 atoms with Gupta and Sutton-Chen potential
	Journal of Chemical Theory and Computation, 2005, 1(4):762-768 http://dx.doi.org/10.1021/ct049865j 50 free electronic reprints are being offered at: http://pubs.acs.org/cgi-bin/download.pl?ct049865j/H4g8

[15]	Cai Wensheng, Lin Yi, Shao Xueguang
	Interatomic potential function in cluster research
	Progress in Chemistry, 2005,17(4):588-596

[16]	Wu Ronghui, Shao Xueguang
	An adaptive wavelet algorithm used to multivariate calibration of near infrared spectra
	Chinese Journal of Analytical Chemistry, 2005, 33 (7): 1010-1012
[17]	Hou Zhenyu, Wang Guoqing, Cai Wensheng, Shao Xueguang
	Multicomponent analysis of plant samples using continuous wavelet transform and support vector regression
	Computers and Applied Chemistry, 2005, 22(9):714-716
[18]	Jinchao Shen, Xueguang Shao
	A comparison of accelerated solvent extraction, Soxlet extraction, and ultrasonic-assisted extraction for analysis of terpenoids and sterols in tobacco
	Analytical and Bioanalytical Chemistry, 2005, 383(6):1003-1008 10.1007/s00216-005-0078-6