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 C116–C120
	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