化学信息学实验室
2005年发表的部分论文目录
2026 |
2025 | 2024 | 2023 | 2022 | 2021 | 2020 | 2019 | 2018 | 2017 | 2016 | 2015 | 2014 | 2013 | 2012 | 2011 | 2010 | 2009 | 2008 | 2007 | 2006 | 2005 | 2004 | 2003 | 2002 | 2001 | 2000 | 1999 | 1998 | 1997 | 1996 | 1995 | Books
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 | |
| [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 | |
| [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 | |
| [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 | |
| [7] | 苏振强，徐佳维，蔡文生，邵学广 |
| 基于Globus Toolkit和SunTM 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 | |
| [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 | |
| [11] | Yanmin Yu, Wensheng Cai, Xueguang Shao |
| A simulational study of the inclusion of beta-cyclodextrin with m-cresol | |
| Chemical Physics Letters, 2005, 408(4-6):339-343 | |
| [12] | Da Chen, Wensheng Cai, Xueguang Shao |
| A strategy for selecting representative calibration samples for near-infrared spectral analysis in the continuous wavelet domain | |
| Chemometrics and Intelligent Laboratory Systems, 2005, 78(1-2):52-59 | |
| [13] | Guoqing Wang, Wensheng Cai, Xueguang Shao |
| A wavelet-based resolution of overlapping GC-MS signal | |
| Chemometrics and Intelligent Laboratory Systems, 2005, 78(1-2):92-97 | |
| [14] | Wensheng Cai, Lei Xu, Nan Shao, Xueguang Shao |
| Systematic investigation on the structures and properties of fullerenes up to C100 | |
| Journal of Molecular Structure: THEOCHEM, 2005, 728(1-3):217-222 | |
| [15] | Xueguang Shao, Xichao Wang, Wensheng Cai |
| Resolving multi-component overlapping GC-MS signals by immune algorithm | |
| Chemometrics and Intelligent Laboratory Systems, 2005, 79(1-2):55-59 | |
| [16] | Wensheng Cai, Yanmin Yu, Xueguang Shao |
| Inclusion of beta-cyclodextrin with benzoic acid: a molecular dynamics study | |
| Journal of Molecular Structure: THEOCHEM, 2005, 730(1-3):199-205 | |
| [17] | Da Chen, Bin Hu, Xueguang Shao, Qingde Su |
| Partial least squares regression on the continuous wavelet transform of near infrared spectra for eliminating scattering effect | |
| Journal of Near Infrared Spectroscopy, 2005, 13(2):65-71 | |
| [18] | Su Zhenqiang, Xu Jiawei, Shao Xueguang, Cai Wensheng |
| Parallel computing in computational chemistry using a Linux cluster | |
| Journal of the Graduate School of the Chinese Academy of Sciences, 2005, 22(5):543-549 | |
| [19] | 詹焕，蔡文生，邵学广 |
| 紧束缚势模型用于碳团簇的结构优化 | |
| 物理化学学报, 2005, 21(11):1280-1284 |