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

doi:10.1016/j.chemolab.2007.10.001

 

[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

doi:10.1016/j.commatsci.2007.05.008

 

[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

doi:10.1007/s00894-007-0257-9

 

[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

doi:10.1007/s00894-008-0286-z

 

[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

doi:10.1016/j.chroma.2008.03.014

 

[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

doi: 10.1007/s11426-008-0080-x

 

[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

doi:10.1021/jp711413a

 

[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

doi:10.1039/b717509d

 

[10]

Da Chen, Wensheng Cai, Xueguang Shao

 

A strategy for enhancing the reliability of near-infrared spectral analysis

Vibrational Spectroscopy, 2008, 47:113-118

doi:10.1016/j.vibspec.2008.03.002

 

[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

doi:10.1002/jcc.20938

 

[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

doi:10.1016/j.cplett.2008.05.031

 

[13]

Bingchun Xue, Xueguang Shao, Wensheng Cai

 

Structures and stabilities of multi-terminal carbon nanotube junctions

Computational Materials Science, 2008, 43(3):531-539

doi:10.1016/j.commatsci.2007.12.020

 

[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

doi:10.1016/j.talanta.2008.07.011

 

[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

doi:10.1063/1.3037212

 

[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

doi: 10.3964/j.issn.1000-0593(2008)11-2561-04

 

[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