化学信息学实验室
2005年发表的部分论文目录
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2018
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2017
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2016
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2015
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2014
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2013
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2012
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2011
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2010
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2009
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2008
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2007
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2006
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2005
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2004
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2003
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2002
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2001
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2000
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1999
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1998
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1997
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1996
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1995
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Books
2005
[1] |
Weimin Guo, Wensheng Cai, Xueguang Shao, Zhongxiao Pan |
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Application of genetic stochastic resonance algorithm to quantitative structure-activity relationship study |
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Chemometrics and Intelligent Laboratory Systems, 2005,75(2):181-188 |
[2] |
Longjiu Cheng, Wensheng Cai, Xueguang Shao |
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Geometry optimization and conformation analysis of (C60)N clusters by using a dynamic lattice-searching method |
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ChemPhysChem, 2005, 6(2):261-266 |
[3] |
Longjiu Cheng, Wensheng Cai, Xueguang Shao |
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An energy-based perturbation and a taboo strategy for improving the searching ability of stochastic structural optimization methods |
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Chemical Physics Letters, 2005, 404(1-3):182-186 |
[4] |
王国庆,邵学广 |
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DWT-GA-CV法用于近红外光谱数据的高倍压缩与变量筛选 |
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分析化学,2005, 33(2):191-194 |
[5] |
Da Chen, Xueguang Shao, Bin Hu, Qingde Su |
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Simultaneous wavelength selection and outlier detection in multivariate regression of near-infrared spectra |
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Analytical Sciences, 2005, 21(2):161-166 |
[6] |
Huan Zhan, Wensheng Cai, Qingxiang Guo, Xueguang Shao |
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A theoretical investigation of small Si/C clusters by a combination of MM and QM method |
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Chemical Physics Letters, 2005, 405(1-3):97-102 |
[7] |
苏振强,徐佳维,蔡文生,邵学广 |
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基于Globus Toolkit和SunTM ONE Grid Engine构建计算网格 |
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计算机与应用化学,2005, 22(2):81-84 |
[8] |
Da Chen, Bin Hu, Xueguang Shao, Qingde Su |
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A new hybrid strategy for constructing a robust calibration model for near-infrared spectral analysis |
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Analytical and Bioanalytical Chemistry, 2005, 381(3):795-805 |
[9] |
王伟,蔡文生,邵学广 |
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傅立叶变换离子回旋共振质谱及其研究进展 |
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化学进展,2005, 17(2):336-342 |
[10] |
Wensheng Cai, Lei Xu, Nan Shao, Xueguang Shao, Qingxiang Guo |
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An efficient approach for theoretical study on the low-energy isomers of large fullerenes C90-C140 |
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The Journal of Chemical Physics, 2005, 122(18), 184318 |
[11] |
Wensheng Cai, Xuexia Yao, Xueguang Shao, Zhongxiao Pan |
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Bimodal complexations of steroids with cyclodextrins by a flexible docking algorithm |
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Journal of Inclusion Phenomena and Macrocyclic Chemistry, 2005, 51: 41-51 |
[12] |
Xueguang Shao, Yuhong Xiang, Wensheng Cai |
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Structural Transition from Icosahedra to Decahedra of Large Lennard-Jones Clusters
50 free electronic reprints are being offered at:
http://pubs.acs.org/cgi-bin/download.pl?jp051541j/d5tE |
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Journal of Physical Chemistry A, 2005, 109(23):5193-519 |
[13] |
Wensheng Cai, Yanmin Yu, Xueguang Shao |
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Chiral recognition of aromatic compounds by β-cyclodextrin based on bimodal complexation |
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Journal of Molecular Modeling, 2005, 11(3):186-193 |
[14] |
Xueguang Shao, Xiaomeng Liu, and Wensheng Cai |
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Structural optimization of silver clusters up to 80 atoms with Gupta and Sutton-Chen potential
50 free electronic reprints are being offered at:
http://pubs.acs.org/cgi-bin/download.pl?ct049865j/H4g8 |
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Journal of Chemical Theory and Computation, 2005, 1(4):762-768 |
[15] |
蔡文生,林翼,邵学广 |
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团簇研究中的原子间势函数 |
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化学进展,2005,17(4):588-596 |
[16] |
吴荣晖, 邵学广 |
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自适应小波算法用于近红外光谱的多元校正 |
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分析化学,2005, 33 (7): 1010-1012 |
[17] |
侯振雨, 王国庆, 蔡文生, 邵学广 |
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连续小波变换―支持向量回归用于植物样品多组分分析 |
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计算机与应用化学, 2005, 22(9):714-716 |
[18] |
Jinchao Shen, Xueguang Shao |
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A comparison of accelerated solvent extraction, Soxlet extraction, and ultrasonic-assisted extraction for analysis of terpenoids and sterols in tobacco |
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Analytical and Bioanalytical Chemistry, 2005, 383(6):1003-1008 |