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计算科学与工程技术中心科研成果
本中心成立以来取得了较大的成就,近三年来在国内外著名学术杂志上发表论文30余篇
1. Bingrui Li, Wenping Guo, Shuping Yuan, Jia Hua, Jianguo Wang, Haijun Jiao, A theoretical investigation into the thiophene-cracking mechanism over pure Brnsted acidic zeolites, Journal of Catalysis 253 (2008) 212–220

2. Hongzong Si, Shuping Yuan, Kejun. Zhang, Aiping Fu, Yunbo Duan, Zhide Hu, Quantitative Structure Activity Relationship Study on EC50 of Anti-HIV Drugs, Chemometrics snd Intelligent Laboratory System 90 (2008) 15-24

3. Tao Wang, Hongzong Si, Pingping Cheng, Kejun Zhang, Xiaojun Yao, QSAR Models for the Dermal Penetration of Polycyclic Aromatic Hydrocarbons Based on Gene Expression Programming, QSAR & Combinatorial Science (2008) (in press)

4. Aiping Fu, Hongliang Li, Shuping Yuan et.al, Origins of opposite syn-anti diastereoselectivities in primary and secondary amino acid catalyzed intermolecular aldol reactions involving unmodified a-hydroxyketones, J. Org.Chem, 2008 (accepted).

5. Tianshu Chu, Yunbo Duan, Shuping Yuan, Accurate quantum wave packet study of the N(2D) + D2 reaction, Chemical Physics Letters 444 (2007) 351–354

6. Hongzong Si, Tao Wang, Xiaojun Yao, Huanxiang Liu, Zhide Hu, Mancang Liu, Botao Fan, Support vector machines classification for discriminating coronary heart disease patients from non-coronary heart disease,West Indian Med J. 56 (2007) 478-484

7. Z.xi Liang, Yunbo Duan, The History, Present and future of Montessori in China, Montessori in China 1 (2007) 1-10

8. Ruifeng Lu, Peiyu Zhang, Tianshu Chu, Tingxian xie, Keli Han, Spin-orbit effect in the energy pooling reaction O2+O2-->O2+O2, Journal of Chemical Physics 28 126(12) (2007) 124304 (1-5)

9. Tianshu Chu, Keli Han, Marlies Hankel, Gabriel G, Balint-Kurti, Coriolis coupling effects in the calculation of state-to-state integral and differential cross sections for the H+D2 reaction, The Journal Of Chemical Physics 126(21) (2007) 214303

10. Hongzong Si, Tao Wang, Kejun Zhang, Yunbo Duan, Shuping Yuan, Aiping Fu, Zhide Hu, Quantitative Structure Activity Relationship Model for Predicting the Depletion Percentage of Skin Allergic Chemical Substances of Glutathione, Analytica Chemica Acta 591 (2007) 255-264

11. Xiuyong Li, Feng Luan, Hongzong Si, Zhide Hu, Mancang Liu, Prediction of retention times for a large set of pesticides or toxicants based on support vector machine and the heuristic method, Toxicology Letters 175 (2007) 136–144

12. Hui Fu, Aiping Fu, Theoretical study on the reaction mechanism of proton transfer in alaninamide, Journal of Molecular Structure: THEOCHEM 818 (2007) 163–170

13. Dongmei Du, Mei Qin, Aiping Fu, Zhengyu Zhou, Assisted and Protected Effects of Methanol Molecules on intramolecular proton transfer in formamide studied with the density functional theory, Polish J. Chem 81 (2007) 369–380

14. Tian Shu Chu, Keli Han, Marlies Hankel, Gabriel G. Balint-Kurti, Coriolis coupling effects in the calculation of state-to-state integeral and differential cross section for the H+D2 reaction, Journal of Chemical Physics 7 126(21) (2007) 214303 (1-9)

15. Ruifeng Lu and Peiyu Zhang, Tianshu Chu, Tingxian Xie, Keli Hana, Spin-orbit effect in energy pooling reaction, J. Chem. Phys 126 (2007) 124-126

16. Kejun Zhang, Shouqian Sun, Chunlei Chai, Hongzong Si, Quantitative Structure Activity Relationship Models for the Prediction of Rat Lethal Dose 50% of Aldehydes Based on Heuristic Method and Support Vector Machine, Chinese J. Anal. Chem 35 (2007) 1263-1268

17. Li Yao, Liping Ju, Tianshu Chu, and Keli Han, Time-dependent wave-packet quantum scattering study of the reactions D-+H2→H-+HDand H-+D2→D-+HD, State Key Laboratory of Molecular Reaction Dynamics, Dalian Institute of Chemical Physics, Physical Review A 74, 062715 (2006)

18. Shuping Yuan, Jianuo Wang, Yubo Duan, Yong-Wang Li and Haijun Jiao, An ONIOM2 Study on Pyridine Adsorption in the Main Channels of Li- and Na-MOR, J. Mol. Catal. A 256 (2006) 130-137

19. Yunbo Duan, Shuping Yuan, Rubing Wang, I. Mukhopadhyay, Torsion and CO-stretching Vibration Interaction in Methanol, Chemical Physics 330 (2006) 9-15

20. Shuping Yuan, Jianuo Wang, Yunbo Duan, Yongwang Li, Haijun Jiao, An ONIOM2 study on pyridine adsorption in the main channels of Li- and Na-MOR, J. Mol. Catal. A 11 (2005) 2594 -2601

21. Mukhopadhyay, Yunbo Duan, S. Klee, Fourier Transform Far Infrared Spectrum of CD3OD: Detailed analysis in the Torsional ground state,Journal of Molecular Structure (2004) 357-365

22. Mukhopadhyay, F. C. De Lucia, Eric Herbst, and Yunbo Duan, Millimer Wave Fassst Spectrum of Methanol-D4, TF 10, Proc. 59th OSU international Symposium on Molecular Spectroscopy, Ohio, State, University Columbus, (2004) 135

23. 王涛,司宏宗, 格鹏飞, Park Albert, 西部农村地区蒙古族等民族小学生体质状况比较分析, 中国学校卫生. (2008) (in press)

24. 袁淑萍, 闫三锋, 李江红, 手机U盘功能的固件设计与实现, 微计算机应用 28 (2007) 11

25. 司宏宗, 姚小军, 刘焕香, 王杰, 李加忠, 胡之德, 刘满仓, 基于启发式方法和支持向量机方法预测α环糊精-苯衍生物包结物稳定常数. 兰州大学学报(自然科学)43 (2007) 81-85

26. 司宏宗, 格鹏飞, 任晓岚, Park Albert, 家长文化程度与学生视力的关系, 国际眼科杂志7(6) (2007) 1745-1746

27. 格鹏飞, 司宏宗, 任晓岚, Park Albert, 民族与学生近视关系研究, 眼科新进展10(27) (2007) 767-768

28. 格鹏飞, 司宏宗, Park Albert, 家长职业与学生视力关系研究, 中国儿童保健杂志4(15) (2007) 417-418

29. 袁淑萍, 段云波, 王建国, 李永旺, 焦海军, 吡啶在H-MOR分子筛孔道中吸附的量子化学研究,催化学报27(8) (2006) 664-670
     

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