化学信息学实验室
2004年发表的部分论文目录
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[1] |
Xueguang
Shao, Haiyan Jiang, Wensheng Cai |
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Parallel random tunneling algorithm for structural optimization of Lennard-Jones clusters up to N=330 |
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Journal of Chemical Information and Computer
Sciences, 2004, 44(1):193-199 doi:10.1021/ci0340862 |
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[2] |
庄亚东，张映，王芳，?垩Ч?/span> |
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卷烟中多酚类物质的分析 |
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烟草科技，2004, 1:23-26 |
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[3] |
Xueguang Shao, Fang Wang, Da Chen, Qingde Su |
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A method
for near-infrared spectral calibration of complex plant samples with wavelet
transform and elimination of uninformative variables |
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Analytical and Bioanalytical
Chemistry, 2004, 378(5):1382-1387 |
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[4] |
Xueguang Shao, Yadong Zhuang |
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Determination of chlorogenic acid in plant samples by using near-infrared spectrum with wavelet transform preprocessing |
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Analytical Sciences, 2004, 20(3):451-454 |
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[5] |
王芳，陈达，邵学广 |
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小?ū浠缓推钚《朔ㄔ谘滩莩９娉煞衷げ庵械挠τ?/span> |
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烟草科技，2004, 3:31-34 |
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[6] |
Chaoxiong
Ma, Xueguang Shao |
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Continuous wavelet transform applied to removing the fluctuating background in near-infrared spectra |
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Journal of Chemical Information and
Computer Sciences, 2004, 44(3):907-911 |
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[7] |
Yuhong Xiang,
Haiyan Jiang, Wensheng Cai, Xueguang Shao |
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An efficient method based on lattice construction and the genetic algorithm for optimization of large Lennard-Jones clusters |
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Journal of Physical Chemistry A,
2004, 108(16):3586-3592 |
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[8] |
邵楠，蔡文生，邵学广，潘忠孝 |
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碳原子簇Cn(n=2-20)的结构优化及构型转换 |
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计算机与应用化学，2004，21(2):186-190 |
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[9] |
Longjiu Cheng, Wensheng Cai, Xueguang Shao |
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A connectivity table for cluster similarity checking in the evolutionary optimization method |
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Chemical Physics Letters, 2004, 389(4-6):309-314 |
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[10] |
Wensheng Cai, |
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Structural analysis of carbon clusters by using a global optimization algorithm with Brenner potential |
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Journal of Molecular Structure
(Theochem), 2004, 678:113-122 |
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[11] |
Da Chen, Bin Hu, Xueguang Shao,
Qingde Su |
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Removal of major interference sources in aqueous near-infrared spectroscopy techniques |
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Analytical and Bioanalytical
Chemistry, 2004, 379(1):143-148 |
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[12] |
Da Chen, Xueguang Shao, Bin Hu, Qingde Su |
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A background and noise elimination method for quantitative calibration of near infrared spectra |
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Analytica Chimica Acta, 2004, 511(1):37-45 |
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[13] |
Xueguang Shao, Guoqing Wang |
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Quantitative prediction of the normal boiling points for organic compounds by using the gas chromatographic retention times on two columns with different polarity |
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Chromatographia,
2004, 59(9/10):615-620 |
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[14] |
Xueguang Shao, Longjiu Cheng, Wensheng Cai |
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An adaptive immune optimization algorithm for energy minimization problems |
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Journal of Chemical Physics,
2004, 120(24):11401-11406 |
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[15] |
Xueguang Shao, Zhengliang Yu, Chaoxiong Ma |
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An
improved transmutation method for quantitative determination of the component
in multicomponent overlapping chromatograms |
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Analytical and Bioanalytical Chemistry,
2004, 379(4):714-719 |
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[16] |
陈达，王芳，邵学广，苏庆德 |
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近红外光谱与烟草样品总糖含量的非线性模型研究 |
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光谱学与光谱分析，2004, 24(6):672-674 |
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[17] |
Da Chen, Bin Hu, Xueguang Shao, Qingde Su |
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Variable selection by modified IPW (iterative predictor weighting)-PLS (partial least squares) in continuous wavelet regression models |
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Analyst,
2004, 129 (7):664-669 |
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[18] |
Xueguang Shao, Yuhong Xiang, Wensheng Cai |
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Formation of the central vacancy in icosahedral Lennard-Jones clusters |
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Chemical Physics,
2004, 305:69-75 |
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[19] |
Xueguang Shao, Guoqing Wang, Sufang Wang, Qingde Su |
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Extraction of mass spectra and chromatographic profiles from overlapping GC/MS signal with background |
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Analytical Chemistry, 2004, 76:5143-5148 |
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[20] |
Xueguang Shao, Longjiu Cheng, Wensheng Cai |
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A dynamic lattice searching method for fast optimization of Lennard-Jones clusters |
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Journal of Computational Chemistry, 2004, 25(14):1693-1698 |
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[21] |
Yuhong Xiang, Longjiu Cheng, Wensheng Cai, Xueguang Shao |
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Structural distribution of Lennard-Jones clusters containing 562 to 1000 atoms |
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Journal of Physical Chemistry A, 2004, 108, 9516-9520 |
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[22] |
王国庆, 王芳, 陈达, 苏庆德, 邵学广 |
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近红外光谱技术用于复杂植物样品中无机离子测定的新方法 |
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光谱学与光谱分析, 2004, 24 (12): 1540-1542 |