化学信息学实验室
2011年发表的部分论文目录

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2011

[1]

Teng Wang, Xueguang Shao, Wensheng Cai, Yonglai Xue, Shuai Wang, Xizeng Feng

 

Predicting the coordination geometry for Mg2+ in the p53 DNA-binding domain: insights from computational studies

 

Physical Chemistry Chemical Physics, 2011, 13:1140-1151

doi: 10.1039/C0CP00678E

[2]

Teng Wang, Christophe Chipot, Xueguang Shao, Wensheng Cai

 

Structural characterization of micelles formed of cholesteryl-functionalized cyclodextrins

 

Langmuir, 2011, 27 (1):91-97

doi: 10.1021/la103288j

[3]

Lingni Miao, Wensheng Cai, Xueguang Shao

 

Rapid analysis of multicomponent pesticide mixture by GC-MS with the aid of chemometric resolution

 

Talanta, 2011, 83:1247-1253

doi: 10.1016/j.talanta.2010.07.001

[4]

Wensheng Cai, Teng Wang, Yingzhe Liu, Peng Liu, Christophe Chipot, Xueguang Shao

 

Free energy calculations for cyclodextrin inclusion complexes

 

Current Organic Chemistry, 2011, 15:839-847

doi: 10.2174/138527211794518853

[5]

Yingzhe Liu, Christophe Chipot, Xueguang Shao, Wensheng Cai

 

Free-energy landscape of the helical wrapping of a carbon nanotube by a polysaccharide

 

Journal of Physical Chemistry C, 2011, 115:1851-1856

doi: 10.1021/jp111981y

[6]

Yan Zhang, Yong Hao, Wensheng Cai, Xueguang Shao

 

Simultaneous determination of phenol and p-nitrophenol in wastewater using near-infrared diffuse reflectance spectroscopy with adsorption preconcentration

 

Analytical Methods, 2011, 3:703-708

doi: 10.1039/C0AY00775G

[7]

Xia Qin, Huicai Wang, Xinsheng Wang, Zhiying Miao, Yuxin Fang, Qiang Chen, Xueguang Shao

 

Synthesis of dendritic silver nanostructures and their application in hydrogen peroxide electroreduction

 

Electrochimica Acta, 2011, 56(9):3170-3174

doi: 10.1016/j.electacta.2011.01.058

[8]

Xia Qin, Huicai Wang, Zhiying Miao, Xinsheng Wang, Yuxin Fang, Qiang Chen, Xueguang Shao

 

Synthesis of silver nanowires and their applications in the electrochemical detection of halide

 

Talanta, 2011, 84(3):673-678

doi: 10.1016/j.talanta.2011.01.064

[9]

Jihui Li, Yan Zhang, Wensheng Cai, Xueguang Shao

 

Simultaneous determination of mercury, lead and cadmium ions in water using near-infrared spectroscopy with preconcentration by thiol-functionalized magnesium phyllosilicate clay

 

Talanta, 2011, 84(3):679-683

doi: 10.1016/j.talanta.2011.01.072

[10]

Xueguang Shao, Lingni Miao, Zhichao Liu, Huili Liu, Wensheng Cai

 

Simultaneous identification and quantitative determination of amino acids in mixture by NMR spectroscopy using chemometric resolution

 

Spectroscopy Letters: An International Journal for Rapid Communication, 2011, 44(4):244-250

doi: 10.1080/00387010.2010.509881

[11]

Jingjing Liu, Wensheng Cai, Xueguang Shao

 

Cancer classification based on microarray gene expression data using a principal component accumulation method

 

Science China Chemistry, 2011, 54(5):802-811

doi: 10.1007/s11426-011-4263-5

[12]

Yan Li, Guorong Du, Wensheng Cai, Xueguang Shao

 

Classification and quantitative analysis of Azithromycin tablets by Raman spectroscopy and chemometrics

 

American Journal of Analytical Chemistry, 2011, 2:135-141

doi: 10.4236/ajac.2011.22015

[13]

Jingjing Liu, Xiang Ma, Yadong Wen, Yi Wang, Wensheng Cai, Xueguang Shao

 

On-line near-infrared spectroscopy combined with alternating trilinear decomposition for process analysis of industrial production and quality assurance

 

Industrial & Engineering Chemistry Research, 2011, 50(12):7677-7681

doi: 10.1021/ie200543v

[14]

Jun Kang, Wensheng Cai, Xueguang Shao

 

Quantitative determination by temperature dependent near-infrared spectra: a further study

 

Talanta, 2011, 85: 420-424

doi: 10.1016/j.talanta.2011.03.089

[15]

李积慧, 杜国荣, 康俊, 蔡文生, 邵学广

 

阴离子交换树脂结合近红外漫反射光谱测定碳酸饮料中日落黄

 

分析化学, 2011, 39(6):898-901

[16]

Yingzhe Liu, Christophe Chipot, Xueguang Shao, Wensheng Cai

 

The effects of 7-dehydrocholesterol on the structural properties of membranes

 

Physical Biology, 2011, 8(5):056005

doi: 10.1088/1478-3975/8/5/056005

[17]

Jingjing Liu, Heng Xu, Wensheng Cai, Xueguang Shao

 

Discrimination of industrial products by on-line near infrared spectroscopy with an improved dendrogram

 

Chinese Chemical Letters, 2011, 22(10):1241-1244

doi: 10.1016/j.cclet.2011.04.019

[18]

Peng Wu, Lingni Miao, Hefang Wang, Xueguang Shao, Xiuping Yan

 

A multidimensional sensing device for the discrimination of proteins based on manganese-doped ZnS quantum dots

 

Angewandte Chemie-International Edition, 2011, 50(35):8118-8121

doi: 10.1002/anie.201101882

[19]

Min Zhang, Wensheng Cai, Xueguang Shao

 

Wavelet unfolded partial least squares for near-infrared spectral quantitative analysis of blood and tobacco powder samples

 

Analyst, 2011, 136(20):4217-4221

doi: 10.1039/C1AN15222J

[20]

Zhinan Ma, Wensheng Cai, Xueguang Shao

 

Impact of different potentials on the structures and energies of clusters

 

Journal of Computational Chemistry, 2011, 32(14):3075-3080

doi: 10.1002/jcc.21891

[21]

Bian Xihui,  Chen Da, Cai Wensheng, Grant Edward, Shao Xueguang

 

Rapid determination of metabolites in bio-fluid samples by Raman spectroscopy and optimum combinations of chemometric methods

 

Chinese Journal of Chemistry, 2011, 29:2525-2532

doi: 10.1002/cjoc.201180425