化学信息学实验室
2006年发表的部分论文目录

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2006

[1]

Jinchao Shen, Zhixiu Xu, Jibao Cai, Xueguang Shao

 

Determination of pyrethroid residues in tobacco by means of spme and GC/MS with the aid of ultrasonic assisted extraction using water as extracting solvent

Analytical Sciences, 2006, 22(2):241-144

 

[2]

Jinchao Shen, Xueguang Shao

 

Determination of tobacco alkaloids by GC-MS using cloud point extraction as a preconcentration step

Analytica Chimica Acta, 2006, 561(1-2):83-87
http://dx.doi.org/doi:10.1016/j.aca.2006.01.002

 

[3]

Yi Lin, Wensheng Cai, Xueguang Shao

 

Comparison studies of fullerenes C72, C74, C76 and C78 by tight-binding Monte Carlo and quantum chemical methods

Journal of Molecular Structure: THEOCHEM, 2006, 760(1-3):153-158
http://dx.doi.org/doi:10.1016/j.theochem.2005.12.006

 

[4]

Xueguang Shao, Guoqing Wang, Yuan Sun, Rongjie Zhang, Kui Xie, Hongli Liu

 

Determination and characterization of the pyrolysis products of isoprocarb by GCMS

Journal of Chromatographic Science, 2006, 44(3):141-147

 

[5]

侯振雨,王伟,蔡文生,邵学广

 

基于独立成分的局部建模方法及其在近红外光谱分析中的应用研究

计算机与应用化学2006, 23(3):224-226

 

[6]

Yanmin Yu, Christophe Chipot, Wensheng Cai, and Xueguang Shao

 

Molecular dynamics study of the inclusion of cholesterol into cyclodextrins

Journal of Physical Chemistry B, 2006, 110(12):6372-6378
http://dx.doi.org/doi:10.1021/jp056751a

 

[7]

Guoqing Wang, Wensheng Cai, Xueguang Shao

 

A primary study on resolution of overlapping GC-MS signal using mean-field approach independent component analysis

Chemometrics and Intelligent Laboratory Systems, 2006, 82(1-2):137-144
http://dx.doi.org/10.1016/j.chemolab.2005.05.009

 

[8]

Wensheng Cai, Yanmin Yu, Xueguang Shao

 

Studies on the Interaction of α-cyclodextrin with phospholipid by a flexible docking algorithm

Chemometrics and Intelligent Laboratory Systems, 2006, 82(1-2):260-268
http://dx.doi.org/10.1016/j.chemolab.2005.05.010

 

[9]

Xueguang Shao, Wei Wang, Zhenyu Hou, Wensheng Cai

 

A new regression method based on independent component analysis

Talanta, 2006, 69(3):676-680
http://dx.doi.org/10.1016/j.talanta.2005.10.039

 

[10]

Huan Zhan, Longjiu Cheng, Wensheng Cai, Xueguang Shao

 

Structural optimization of silver clusters from Ag61 to Ag120 by dynamic lattice searching method

Chemical Physics Letters, 2006, 422:358-362
http://dx.doi.org/10.1016/j.cplett.2006.02.084

 

[11]

申进朝,邵学广

 

浊点萃取技术及其在有机化合物分离分析中的应用

化学进展2006, 18(4):482-487

 

[12]

吴荣晖, 邵学广

 

近红外光谱用于植物样品中水溶性氯离子含量的测定

光谱学与光谱分析2006, 26 (4): 617-619

 

[13]

侯振雨,蔡文生,邵学广

 

主成分分析-支持向量回归建模方法及应用研究

分析化学2006, 34(5):617-620

 

[14]

Zhenqiang Su, Weida Tong, Leming Shi, Xueguang Shao, Wensheng Cai

 

A partial least squares-based consensus regression method for the analysis of near-infrared complex spectral data of plant samples

Analytical Letters, 2006, 39 (9):2073-2083

 

[15]

Yi Lin, Wensheng Cai, Xueguang Shao

 

Formation and stability of parallel carbon nanotube junctions

Journal of Molecular Structure: THEOCHEM, 2006, 767:87-93

doi:10.1016/j.theochem.2006.05.003

 

[16]

Lei Xu, Wensheng Cai, Xueguang Shao

 

Prediction of Low-Energy Isomers of Large Fullerenes from C132 to C160

Journal of Physical Chemistry A, 2006, 110:9247-9253

doi:10.1021/jp057181h

 

[17]

丁厚强,蔡文生,邵学广

 

自由能微扰法用于a-环糊精对氨基酸的手性识别研究

计算机与应用化学, 2006, 23(7):584-586

 

[18]

Michel E. B. Yamagishi, Natália F. Martins, Goran Neshich, Wensheng Cai, Xueguang Shao, Alexandre Beautrait, Bernard Maigret

 

A fast surface-matching procedure for protein-ligand docking

Journal of Molecular Modeling, 2006, 12 (6): 965-972

doi:10.1007/s00894-006-0109-z

 

[19]

Yanmin Yu, Wensheng Cai, Xueguang Shao

 

A simulation on the complexation of cyclodextrins with phospholipid headgroups

Journal of Inclusion Phenomena and Macrocyclic Chemistry, 2006, 56 (1-2): 225-235

doi:10.1007/s10847-006-9088-z

 

[20]

Yi Lin, Wensheng Cai, Xueguang Shao

 

Fullerenes connected nanotubes: an approach to build multidimensional carbon nanocomposites

Chemical Physics, 2006, 331, 85-91

doi:10.1016/j.chemphys.2006.09.03

 

[21]

李世勇,王芳,邵学广

 

最小二乘支持向量回归与偏最小二乘回归建立烟草总糖NIR预测模型比较

烟草科技2006, (11):45-48