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

doi:10.1007/s00216-006-0967-3

 

[2]

Lin Yi, Cai Wensheng, Shao Xueguang

 

Semiempirical study on the stability of single-walled carbon nanotubes with different sizes

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

doi:10.1016/j.compbiolchem.2007.01.001

 

[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

doi:10.1002/cphc.200600604

 

[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

doi:10.1016/j.talanta.2006.10.022

 

[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

doi:10.1002/jcc.20668

 

[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

doi:10.1016/j.chemolab.2007.04.001

 

[10]

Xiaoli Yang, Wensheng Cai, Xueguang Shao

 

Structural variation of silver clusters from Ag13 to Ag160

Journal of Physical Chemistry A, 2007, 111(23):5048-5056

doi:10.1021/jp0711895

 

[11]

李福娟 蔡文生 邵学广

 

反相高效液相色谱法分离测定烟草中的多酚类化合物

色谱2007, 25(4):565-568

 

[12]

Da Chen, Wensheng Cai, Xueguang Shao

 

Removing uncertain variables based on ensemble partial least squares

Analytica Chimica Acta, 2007, 598(1):19-26

doi:10.1016/j.aca.2007.07.023

 

[13]

Lei Xu, Wensheng Cai and Xueguang Shao

 

Performance of the semiempirical AM1, PM3, MNDO, and tight-binding methods in comparison with DFT method for the large fullerenes C116C120

Journal of Molecular Structure: THEOCHEM, 2007, 817(1-3):35-41

doi:10.1016/j.theochem.2007.04.020

 

[14]

Wei Wang, Wensheng Cai, Xueguang Shao

 

A post-modification approach to independent component analysis for resolution of overlapping GC/MS signals: from independent components to chemical components

Science in China Series B: Chemistry, 2007, 50(4):530-537

doi:10.1007/s11426-007-0065-1

 

[15]

苏振强, Hong Hui-Xiao, Tong Wei-Da, Perkins Roger, 邵学广, 蔡文生

 

不相交主成分分析(PCA)和遗传算法(GA)用于差异表达基因的识别

高等学校化学学报2007, 28(9):1640-1644

 

[16]

林翼,蔡文生,邵学广

 

改进的紧束缚势蒙特卡罗方法及其在碳纳米豆荚中的应用

高等学校化学学报2007, 28(9):1751-1755