A Publication List of the Laboratory Since 1995

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2004

[1]

Xueguang Shao, Haiyan Jiang, Wensheng Cai

 

Parallel random tunneling algorithm for structural optimization of Lennard-Jones clusters up to N=330

Journal of Chemical Information and Computer Sciences, 2004, 44(1):193-199
http://pubs3.acs.org/acs/journals/doilookup?in_doi=10.1021/ci0340862
50 free electronic reprints are being offered at:

http://pubs.acs.org/cgi-bin/download.pl?ci0340862/a7kf

 

[2]

Zhuang Yadong, Zhang Ying, Wang Fang, Shao Xueguang

 

Analysis of polyphenols in cigarettes        

Tobacco Science and Technology (Chinese Journal), 2004, 1:23-26

 

[3]

Xueguang Shao, Fang Wang, Da Chen, Qingde Su

 

A method for near-infrared spectral calibration of complex plant samples with wavelet transform and elimination of uninformative variables

Analytical and Bioanalytical Chemistry, 2004, 378(5):1382-1387
doi:10.1007/s00216-003-2397-9

 

[4]

Xueguang Shao, Yadong Zhuang

 

Determination of chlorogenic acid in plant samples by using near-infrared spectrum with wavelet transform preprocessing

Analytical Sciences, 2004, 20(3):451-454

 

[5]

Wang Fang, Chen Da, Shao Xueguang

 

Application of wavelet transform and partial least square in prediction of common chemical compositions in tobacco samples

Tobacco Science and Technology (Chinese Journal), 2004, 3:31-34

 

[6]

Chaoxiong Ma, Xueguang Shao

 

Continuous wavelet transform applied to removing the fluctuating background in near-infrared spectra

Journal of Chemical Information and Computer Sciences, 2004, 44(3):907-911
doi:10.1021/ci034211+
50 free electronic reprints are being offered at:
http://pubs.acs.org/cgi-bin/download.pl?ci034211+/r7hn

 

[7]

Yuhong Xiang, Haiyan Jiang, Wensheng Cai, Xueguang Shao

 

An efficient method based on lattice construction and the genetic algorithm for optimization of large Lennard-Jones clusters

Journal of Physical Chemistry A, 2004, 108(16):3586-3592
doi:10.1021/jp037780t
50 free electronic reprints are being offered at:
http://pubs.acs.org/cgi-bin/download.pl?jp037780t/H5jx

 

[8]

Shao Nan, Cai Wensheng, Shao Xueguang, Pan Zhongxiao

 

Structural optimization and configurational transition of Cn(n=2-20)

Computers and Applied Chemistry (Chinese Journal), 2004, 21(2):186-190

 

[9]

Longjiu Cheng, Wensheng Cai, Xueguang Shao

 

A connectivity table for cluster similarity checking in the evolutionary optimization method

Chemical Physics Letters, 2004, 389(4-6):309-314
doi:10.1016/j.cplett.2004.03.125 

 

[10]

Wensheng Cai, Nan Shao, Xueguang Shao, Zhongxiao Pan

 

Structural analysis of carbon clusters by using a global optimization algorithm with Brenner potential

Journal of Molecular Structure (Theochem), 2004, 678:113-122
doi:10.1016/j.theochem.2004.03.017

 

[11]

Da Chen, Bin Hu, Xueguang Shao, Qingde Su

 

Removal of major interference sources in aqueous near-infrared spectroscopy techniques

Analytical and Bioanalytical Chemistry, 2004, 379(1):143-148
doi:10.1007/s00216-004-2569-2

 

[12]

Da Chen, Xueguang Shao, Bin Hu, Qingde Su

 

A background and noise elimination method for quantitative calibration of near infrared spectra

Analytica Chimica Acta, 2004, 511(1):37-45
doi:10.1016/j.aca.2004.01.042

 

[13]

Xueguang Shao, Guoqing Wang

 

Quantitative prediction of the normal boiling points for organic compounds by using the gas chromatographic retention times on two columns with different polarity

Chromatographia, 2004, 59(9/10):615-620
doi:10.1365/s10337-004-0268-y

 

[14]

Xueguang Shao, Longjiu Cheng, Wensheng Cai

 

An adaptive immune optimization algorithm for energy minimization problems

Journal of Chemical Physics, 2004, 120(24):11401-11406
doi:10.1063/1.1753257

 

[15]

Xueguang Shao, Zhengliang Yu, Chaoxiong Ma

 

An improved transmutation method for quantitative determination of the component in multicomponent overlapping chromatograms

Analytical and Bioanalytical Chemistry, 2004, 379(4):714-719
doi:10.1007/s00216-004-2646-6

 

[16]

Chen Da, Wang Fang, Shao Xueguang, Su Qingde

 

Research on the nonlinear model of near infrared spectroscopy and the total sugar of tobacco samples

Spectroscopy and Spectral Analysis, 2004, 24(6):672-674

 

[17]

Da Chen, Bin Hu, Xueguang Shao, Qingde Su

 

Variable selection by modified IPW (iterative predictor weighting)-PLS (partial least squares) in continuous wavelet regression models

Analyst, 2004, 129 (7):664-669
doi:10.1039/b400410h

 

[18]

Xueguang Shao, Yuhong Xiang, Wensheng Cai

 

Formation of the central vacancy in icosahedral Lennard-Jones clusters

Chemical Physics, 2004, 305:69-75
doi:10.1016/j.chemphys.2004.06.032

[19]

Xueguang Shao, Guoqing Wang, Sufang Wang, Qingde Su

 

Extraction of mass spectra and chromatographic profiles from overlapping GC/MS signal with background

Analytical Chemistry, 2004, 76:5143-5148
doi:10.1021/ac035521u
50 free electronic reprints are being offered at:
http://pubs.acs.org/cgi-bin/download.pl?ac035521u/N2zR

 

[20]

Xueguang Shao, Longjiu Cheng, Wensheng Cai

 

A dynamic lattice searching method for fast optimization of Lennard-Jones clusters

Journal of Computational Chemistry, 2004, 25(14):1693-1698
doi:10.1002/jcc.20096

 

[21]

Yuhong Xiang, Longjiu Cheng, Wensheng Cai, Xueguang Shao

 

Structural distribution of Lennard-Jones clusters containing 562 to 1000 atoms

Journal of Physical Chemistry A, 2004, 108, 9516-9520
doi:10.1021/jp047807o
50 free electronic reprints are being offered at:
http://pubs.acs.org/cgi-bin/download.pl?jp047807o/W5HQ

 

[22]

Wang Guo-Qing, Wang Fang, Chen Da, Su Qing-De, Shao Xue-Guang

 

A novel method for the determination of inorganic ions in complex plant samples by near infrared spectroscopy

Spectroscopy and Spectral Analysis, 2004, 24 (12):1540-1542