南开大学计算机接口实验,科研工作室

[1]Xueguang Shao, GuoqingWang, Sufang Wang, QingdeSu, Extraction of mass spectra and chromatographic profiles from overlapping GC/MS signal with background, Analytical Chemistry, 2004, 76(17):5143-5148

[2]Xueguang Shao, LongjiuCheng, Wensheng Cai, A dynamic lattice searching method for fast optimization of Lennard-Jones clusters, Journal of Computational Chemistry, 2004, 25(14):1693-1698

[3]Xueguang Shao, Alexander Kai-Man Leung, Foo-Tim Chau, Wavelet: a new trend in chemistry

, Accounts of Chemical Research, 2003, 36 (4):276-283

[4]Xueguang Shao, ZhengliangYu, Li Sun

, Immune Algorithms in Analytical Chemistry, TrAC: Trends in Analytical Chemistry, 2003, 22(2): 59-69

[5]Wensheng Cai, Xueguang Shao, A fast annealing evolutionary algorithm for global optimization, Journal of Computational Chemistry, 2002, 23(4):427-435

[6]Wensheng Cai, Yan Feng, Xueguang Shao, Zhongxiao Pan, Global optimization of (C60)N molecular clusters, Chemical Physics Letters, 2002,359(1-2):27-34

[7]Wensheng Cai, Xueguang Shao, Bernard Maigret, Protein-ligand recognition using spherical harmonic molecular surfaces: towards a fast and efficient filter for large virtual throughput screening, Journal of Molecular Graphics and Modelling, 2002, 20(4):313-328

[8]Foo-tim Chau, Yi-zengLiang, Junbin Gao, Xue-guangShao, Chemometrics: From Basics to Wavelet Transform, Wiley-Interscience, Hoboken, New Jersey. 2004.4

[9]Xueguang Shao, ZhichaoLiu, Wensheng Cai, Resolving multi-component overlapping GC-MS signals by immune algorithms, Trends in Analytical Chemistry, 2009, 28(11): 1312-1321

[10]Xueguang Shao, Xihui Bian, Wensheng Cai, An improved boosting partial least squares method for near-infrared spectroscopic quantitative analysis, AnalyticaChimica Acta, 2010, 666(1-2):32-37

[11]Yingzhe Liu, Christophe Chipot,Xueguang Shao, Wensheng Cai, Solubilizing carbon nanotubes through noncovalent functionalization. Insight from the reversible wrapping of alginic acid around a single-walled carbon nanotube, Journal of Physical Chemistry B, 2010, 114(17):5783-5789

[12]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

[13]Peng Liu, Christophe Chipot, XueguangShao, Wensheng Cai, Solvent-controlled shuttling in a molecular switch, Journal of Physical Chemistry C, 2012, 116:4471-4476

[14]Peng Liu, François Dehez, WenshengCai, and Christophe Chipot, A Toolkit for the Analysis of Free-Energy Perturbation Calculations, Journal of Chemical Theory and Computation, 2012, 8(8): 2606