化学信息学实验室
2008年发表的部分论文目录
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[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 and 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 |
[ |
Zhichao
Liu, Wensheng Cai, Xueguang Shao |
|
Outlier
detection in near-infrared spectroscopic analysis by using |
Science
in |
[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 |