化学信息学实验室
2004年发表的部分论文目录
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2004
| [1] | Xueguang Shao, Haiyan Jiang, Wensheng Cai |
| Parallel random tunneling algorithm for structural optimization of Lennard-Jones clusters up to N=330 | |
| Journal of Chemical Information and Computer Sciences, 2004, 44(1):193-199 | |
| [2] | 庄亚东，张映，王芳，邵学广 |
| 卷烟中多酚类物质的分析 | |
| 烟草科技, 2004, 1:23-26 | |
| [3] | Xueguang Shao, Fang Wang, Da Chen, Qingde Su |
| A method for near-infrared spectral calibration of complex plant samples with wavelet transform and elimination of uninformative variables | |
| Analytical and Bioanalytical Chemistry, 2004, 378(5):1382-1387 | |
| [4] | Xueguang Shao, Yadong Zhuang |
| Determination of chlorogenic acid in plant samples by using near-infrared spectrum with wavelet transform preprocessing | |
| Analytical Sciences, 2004, 20(3):451-454 | |
| [5] | 王芳，陈达，邵学广 |
| 小波变换和偏最小二乘法在烟草常规成分预测中的应用 | |
| 烟草科技, 2004, 3:31-34 | |
| [6] | Chaoxiong Ma, Xueguang Shao |
| Continuous wavelet transform applied to removing the fluctuating background in near-infrared spectra | |
| Journal of Chemical Information and Computer Sciences, 2004, 44(3):907-911 | |
| [7] | Yuhong Xiang, Haiyan Jiang, Wensheng Cai, Xueguang Shao |
| An efficient method based on lattice construction and the genetic algorithm for optimization of large Lennard-Jones clusters | |
| Journal of Physical Chemistry A, 2004, 108(16):3586-3592 | |
| [8] | 邵楠，蔡文生，邵学广，潘忠孝 |
| 碳原子簇Cn(n=2-20)的结构优化及构型转换 | |
| 计算机与应用化学, 2004, 21(2):186-190 | |
| [9] | Longjiu Cheng, Wensheng Cai, Xueguang Shao |
| A connectivity table for cluster similarity checking in the evolutionary optimization method | |
| Chemical Physics Letters, 2004, 389(4-6):309-314 | |
| [10] | Wensheng Cai, Nan Shao, Xueguang Shao, Zhongxiao Pan |
| Structural analysis of carbon clusters by using a global optimization algorithm with Brenner potential | |
| Journal of Molecular Structure: THEOCHEM, 2004, 678(1-3):113-118 | |
| [11] | Da Chen, Bin Hu, Xueguang Shao, Qingde Su |
| Removal of major interference sources in aqueous near-infrared spectroscopy techniques | |
| Analytical and Bioanalytical Chemistry, 2004, 379(1):143-148 | |
| [12] | Da Chen, Xueguang Shao, Bin Hu, Qingde Su |
| A background and noise elimination method for quantitative calibration of near infrared spectra | |
| Analytica Chimica Acta, 2004, 511(1):37-45 | |
| [13] | Xueguang Shao, Guoqing Wang |
| Quantitative prediction of the normal boiling points for organic compounds by using the gas chromatographic retention times on two columns with different polarity | |
| Chromatographia, 2004, 59(9/10):615-620 | |
| [14] | Xueguang Shao, Longjiu Cheng, Wensheng Cai |
| An adaptive immune optimization algorithm for energy minimization problems | |
| Journal of Chemical Physics, 2004, 120(24):11401-11406 | |
| [15] | Xueguang Shao, Zhengliang Yu, Chaoxiong Ma |
| An improved transmutation method for quantitative determination of the component in multicomponent overlapping chromatograms | |
| Analytical and Bioanalytical Chemistry, 2004, 379(4):714-719 | |
| [16] | 陈达，王芳，邵学广，苏庆德 |
| 近红外光谱非线性模型与烟草总糖相关性的研究 | |
| 光谱学与光谱分析, 2004, 24(6):672-674 | |
| [17] | Da Chen, Bin Hu, Xueguang Shao, Qingde Su |
| Variable selection by modified IPW (iterative predictor weighting)-PLS (partial least squares) in continuous wavelet regression models | |
| Analyst, 2004, 129(7):664-669 | |
| [18] | Xueguang Shao, Yuhong Xiang, Wensheng Cai |
| Formation of the central vacancy in icosahedral Lennard-Jones clusters | |
| Chemical Physics, 2004, 305(1-3):69-75 | |
| [19] | Xueguang Shao, Guoqing Wang, Sufang Wang, Qingde Su |
| Extraction of mass spectra and chromatographic profiles from overlapping GC-MS signal with background | |
| Analytical Chemistry, 2004, 76(17):5143-5148 | |
| [20] | Xueguang Shao, Longjiu Cheng, Wensheng Cai |
| A dynamic lattice searching method for fast optimization of Lennard-Jones clusters | |
| Journal of Computational Chemistry, 2004, 25(14):1693-1698 | |
| [21] | Yuhong Xiang, Longjiu Cheng, Wensheng Cai, Xueguang Shao |
| Structural distribution of Lennard-Jones clusters containing 562 to 1000 atoms | |
| Journal of Physical Chemistry A, 2004, 108(43):9516-9520 | |
| [22] | 王国庆，王芳，陈达，苏庆德，邵学广 |
| 近红外光谱法测定植物样品中无机离子的方法研究 | |
| 光谱学与光谱分析, 2004, 24(12):1540-1542 |