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 ToolkitSunTM 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