化学信息学实验室
2008年发表的部分论文目录
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2008
| [1] | Wensheng Cai, Yankun Li, Xueguang Shao |
| A variable selection method based on uninformative variable elimination for multivariate calibration of near-infrared spectra | |
| Chemometrics and Intelligent Laboratory Systems, 2008, 90(2):188-194 | |
| [2] | Lei Xu, Wensheng Cai, Xueguang Shao |
| Systematic search for energetically favored isomers of large fullerenes C122-C130 and C162-C180 | |
| Computational Materials Science, 2008, 41(4):522-528 | |
| [3] | Alexandre Beautrait, Vincent Leroux, Matthieu Chavent, Leo Ghemtio, Marie-Dominique Devignes, Malika Smaiel-Tabbone, Wensheng Cai, Xuegang Shao, Gilles Moreau, Peter Bladon, Jianhua Yao, Bernard Maigret |
| Multiple-step virtual screening using VSM-G: overview and validation of fast geometrical matching enrichment | |
| Journal of Molecular Modeling, 2008, 14(2): 135-148 | |
| [4] | Wensheng Cai, Jiawei Xu, Xueguang Shao, Vincent Leroux, Alexandre Beautrait, Bernard Maigret |
| SHEF: a vHTS geometrical filter using coefficients of spherical harmonic molecular surfaces | |
| Journal of Molecular Modeling, 2008, 14(5): 393-401 | |
| [5] | Zhichao Liu, Wensheng Cai, Xueguang Shao |
| Sequential extraction of mass spectra and chromatographic profiles from overlapping gas chromatography - mass spectroscopy signals | |
| Journal of Chromatography A, 2008, 1190(1-2):358-364 | |
| [6] | 孙婷婷, 蔡文生, 邵学广 |
| 环糊精二聚体的分子动力学模拟与自由能计算 | |
| 中国科学(B辑:化学), 2008, 38(4):301-307 | |
| [7] | 刘智超, 蔡文生, 邵学广 |
| 蒙特卡洛交叉验证用于近红外光谱奇异样本的识别 | |
| 中国科学(B辑:化学), 2008, 38(4):316-323 | |
| [7a] | Zhichao Liu, Wensheng Cai, Xueguang Shao |
| Outlier detection in near-infrared spectroscopic analysis by using Monte Carlo cross-validation | |
| Science in China, Series B-Chemistry, 2008, 51(8):751-759 | |
| [8] | Yanmin Yu, Wensheng Cai, Christophe Chipot, Tingting Sun, Xueguang Shao |
| Spatial arrangement of alpha-cyclodextrins in a rotaxane. Insights from free-energy calculations | |
| Journal of Physical Chemistry B, 2008, 112(17):5268-5271 | |
| [9] | Wensheng Cai, Tingting Sun, Xueguang Shao, Christophe Chipot |
| Can the anomalous aqueous solubility of beta-cyclodextrin be explained by its hydration free energy alone? | |
| Physical Chemistry Chemical Physics, 2008, 10, 3236-3243 | |
| [10] | Da Chen, Wensheng Cai, Xueguang Shao |
| A strategy for enhancing the reliability of near-infrared spectral analysis | |
| Vibrational Spectroscopy, 2008, 47:113-118 | |
| [11] | Xueguang Shao, Xiaoli Yang, Wensheng Cai |
| A dynamic lattice searching method with interior operation for unbiased optimization of large Lennard-Jones clusters | |
| Journal of Computational Chemistry, 2008, 29(11): 1772-1779 | |
| [12] | Xueguang Shao, Xiaoli Yang, Wensheng Cai |
| Geometry optimization and structural distribution of the silver clusters from Ag170 to Ag310 | |
| Chemical Physics Letters, 2008, 460(1-3):315-318 | |
| [13] | Bingchun Xue, Xueguang Shao, Wensheng Cai |
| Structures and stabilities of multi-terminal carbon nanotube junctions | |
| Computational Materials Science, 2008, 43(3):531-539 | |
| [14] | 石雪, 蔡文生, 邵学广 |
| 基于小波系数的近红外光谱局部建模方法与应用研究 | |
| 分析化学, 2008, 36(8):1093-1096 | |
| [15] | Qian Liu, Wensheng Cai, Xueguang Shao |
| Determination of seven polyphenols in water by high performance liquid chromatography combined with preconcentration | |
| Talanta, 2008, 77(2):679-683 | |
| [16] | 薛冰纯，蔡文生，邵学广 |
| 异型碳纳米管 | |
| 化学进展, 2008, 20(10):1501-1508 | |
| [17] | Lei Xu, Yi Lin, Wensheng Cai, Xueguang Shao |
| From multilayered graphite flakes to nanostructures: A tight-binding molecular dynamics study | |
| Journal of Chemical Physics, 2008, 129, 224709 | |
| [18] | 石雪，蔡文生，邵学广 |
| 局部建模方法用于烟草样品的近红外光谱定量分析 | |
| 光谱学与光谱分析, 2008, 28(11): 2561-2564 | |
| [19] | 薛冰纯，蔡文生，邵学广 |
| 有限长Y型碳纳米管结构和性质的第一性原理研究 | |
| 高等学校化学学报, 2008, 29(12):2407-2412 |