A Publication List of the Laboratory Since 1995

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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



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



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



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



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



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



Su ZhenQiang, Xu JiaWei, Cai WenSheng, Shao XueGuang


A computational grid based on globus toolkit and SunTM ONE grid engine

Computers and Applied Chemistry, 2005, 22(2):81-84



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



Wang Wei, Cai Wensheng, Shao Xueguang


Progress in Fourier Transform Ion Cyclotron Resonance Mass Spectroscopy

Progress in Chemistry, 2005, 17(2):336-342



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



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: 4151



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
50 free electronic reprints are being offered at:



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



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
50 free electronic reprints are being offered at:



Cai Wensheng, Lin Yi, Shao Xueguang


Interatomic potential function in cluster research

Progress in Chemistry, 2005,17(4):588-596



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


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


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