publication

化学信息学实验室
2005年发表的部分论文目录

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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]	王国庆，邵学广
	DWT-GA-CV法用于近红外光谱数据的高倍压缩与变量筛选
	分析化学，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]	苏振强，徐佳维，蔡文生，邵学广
	基于Globus Toolkit和Sun^TM ONE Grid Engine构建计算网格
	计算机与应用化学，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]	王伟，蔡文生，邵学广
	傅立叶变换离子回旋共振质谱及其研究进展
	化学进展，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

doi:10.1063/1.1891706

[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

doi: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 doi: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

doi: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

doi:0.1021/ct049865j
50 free electronic reprints are being offered at:
http://pubs.acs.org/cgi-bin/download.pl?ct049865j/H4g8

[15]	蔡文生，林翼，邵学广
	团簇研究中的原子间势函数
	化学进展,2005,17(4):588-596

[16]	吴荣晖, 邵学广
	自适应小波算法用于近红外光谱的多元校正
	分析化学，2005, 33 (7): 1010-1012

[17]	侯振雨, 王国庆, 蔡文生, 邵学广
	连续小波变换―支持向量回归用于植物样品多组分分析
	计算机与应用化学, 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

doi:10.1007/s00216-005-0078-6