化学信息学实验室
2007年发表的部分论文目录
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2007
| [1] | Da Chen, Wensheng Cai, Xueguang Shao |
| An adaptive strategy for selecting representative calibration samples in the continuous wavelet domain for near-infrared spectral analysis | |
| Analytical and Bioanalytical Chemistry, 2007, 387:1041-1048 | |
| [2] | 林艺，蔡文生，邵学广 |
| 不同尺寸单壁碳纳米管稳定性的半经验理论研究 | |
| 计算机与应用化学, 2007, 24(1):97-102 | |
| [3] | 许磊，蔡文生，邵学广 |
| C80-C90富勒烯结构与稳定性的理论研究 | |
| 计算机与应用化学, 2007, 24(1):103-106 | |
| [4] | Zhenqiang Su, Huixiao Hong, Roger Perkins, Xueguang Shao, Wensheng Cai, Weida Tong |
| Consensus analysis of multiple classifiers using non-repetitive variables: Diagnostic application to microarray gene expression data | |
| Computational Biology and Chemistry, 2007, 31:48-56 | |
| [5] | 李艳坤，邵学广，蔡文生 |
| 基于多模型共识的偏最小二乘法用于近红外光谱定量分析 | |
| 高等学校化学学报, 2007, 28(2):246-249 | |
| [6] | Longjiu Cheng, Wensheng Cai, Xueguang Shao |
| A conformational analysis method for understanding the energy landscapes of clusters | |
| ChemPhysChem, 2007, 8(4): 569-577 | |
| [7] | Yankun Li, Xueguang Shao, Wensheng Cai |
| A consensus least squares support vector regression (LS-SVR) for analysis of near-infrared spectra of plant samples | |
| Talanta, 2007, 72(1): 217-222 | |
| [8] | Xiaoli Yang, Wensheng Cai, Xueguang Shao |
| A dynamic lattice searching method with constructed core for optimization of large Lennard-Jones clusters | |
| Journal of Computational Chemistry, 2007, 28(8):1427-1433 | |
| [9] | Da Chen, Wensheng Cai, Xueguang Shao |
| Representative subset selection in modified iterative predictor weighting (mIPW) - PLS models for parsimonious multivariate calibration | |
| Chemometrics and Intelligent Laboratory Systems, 2007, 87(2):312-318 | |
| [10] | Xiaoli Yang, Wensheng Cai, Xueguang Shao |
| A dynamic lattice searching method based on inter-atomic distance rule for optimization of large Lennard-Jones clusters | |
| Chemical Physics Letters, 2007, 441(4-6):301-305 | |
| [11] | Yanmin Yu, Wensheng Cai, Xueguang Shao |
| A conformational search for alpha-cyclodextrin by using a molecular dynamics-based evolutionary algorithm | |
| Journal of Computer-Aided Molecular Design, 2007, 21(5):269-278 | |
| [12] | 邵学广，蔡文生 |
| 化学计量学与化学信息学研究新进展(2002～2006) | |
| 化学进展, 2007, 19(5):791-799 | |
| [13] | Da Chen, Wensheng Cai, Xueguang Shao |
| A bootstrap-based strategy for selecting representative calibration samples for near-infrared spectral analysis | |
| Chemometrics and Intelligent Laboratory Systems, 2007, 89(1):11-17 | |
| [14] | Wensheng Cai, Lei Xu, Xueguang Shao |
| A systematic study of the structures and properties of fullerene-based dimers up to C120 | |
| Journal of Molecular Structure: THEOCHEM, 2007, 822(1-3):39-43 | |
| [15] | Hongmei Lu, Qingsong Xu, Yinxiang Li, Liangxiao Li, Wensheng Cai, Xueguang Shao |
| An approach to resolving overlapped peaks in complex chromatograms based on the continuous wavelet transform | |
| Science in China (Series B: Chemistry), 2007, 50(6):792-799 | |
| [16] | 程龙玖，蔡文生，邵学广 |
| 基于构象分析的团簇结构优化方法 | |
| 化学学报, 2007, 65(21):2369-2375 | |
| [17] | 陈达，蔡文生，邵学广 |
| 基于新采样策略的近红外光谱校正集样本选择方法 | |
| 红外与毫米波学报, 2007, 26(6):449-453 | |
| [18] | Longjiu Cheng, Wensheng Cai, Xueguang Shao |
| A generalized method for constructing the lowest energy structures of Ag-Au binary clusters | |
| ChemPhysChem, 2007, 8:2373-2379 |