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1、H. Zhang, G. L. Zhang, Y. Wang, X. Y. Yu, B. Liu, J. Y. Liu, Z. S. Li, Theoretical Studies on the Reactions of hydroxyl radicals with Trimethylsilane and Tetramethylsilane, Theoretical Chemistry Accounts 2008, 119, 319-327.
2、H. Zhang, G. L. Zhang, J. Y. Liu, B. Liu, X. Y. Yu, Z. S. Li,Theoretical Study on the OH + CH3NHC(O)OCH3 Reaction, Journal of Computational Chemistry 2008, 29, 1170-1176.
3、H. Zhang, G. L. Zhang, J. Y. Liu, M. Sun, B. Liu, Z. S. Li, Theoretical Study on the Recations of Acetone with Chlorine Atom and Methy1 Radical,Theoretical Chemistry Accounts 2008, 119, 445-451.
4、H. Zhang, G. L. Zhang, J. Y. Liu, S. Miao, B. Liu, Z. S. Li, Theoretical Study on the Reaction of SiH(CH3)3 with SiH3 radical, Journal of Computational Chemistry 2009, 30, 236-242.
5、H. Zhang, G. L. Zhang, J. Y. Liu, C. Y. Liu, B. Liu, Z. S. Li, Theoretical Studies on the Reactions OH + CH3COCCl2X (X = F, Cl, Br), Theoretical Chemistry Accounts 2009, 122, 107-114.
6、H. Zhang, G. L. Zhang, J. Y. Liu, W. J. Hou, B. Liu, Z. S. Li, Dual-level Direct Dynamics Studies on the Reactions of Tetramethylsilane with Chlorine and Bromine Atoms, Theoretical Chemistry Accounts 2010, 125, 75-82.
7、H. Zhang, G. L. Zhang, J. Y. Liu, M. Sun, B. Liu, Z. S. Li, Theoretical Study and Rate Constants Calculation for the Reactions of SiH3 radical with SiH3CH3 and SiH2(CH3)2, Journal of Computational Chemistry 2010, 31, 403-411.
8、H. Zhang, G. L. Zhang, J. Y. Liu, M. Sun, B. Liu, Z. S. Li,Theoretical Studies on the Reactions CH3SCH3 with OH, CF3, and CH3 radicals, Journal of Computational Chemistry 2010, 31, 2794-2803.
9、H. Zhang, G. L. Zhang, J. Y. Liu, M. Sun, B. Liu, Z. S. Li, Theoretical Studies and Rate Constants Calculation for the Reactions of Acetone with Fluorine and Bromine Atoms, Theoretical Chemistry Accounts 2011, 128, 317-325.
10、H. Zhang, C. Y. Liu, G. L. Zhang, W. J. Hou, M. Sun, B. Liu, Z. S. Li, Theoretical studies of the reactions Cl atoms with CF3CH2OCHnF(3-n)(n=1,2,3), Theoretical Chemistry Accounts 2010, 127, 551–560.
11、H. Zhang, Y. Liu, J. Y. Liu, Z. S. Li, Theoretical Studies and Rate Constants Calculation for the Reactions X + CF3CH2OCF3 (X = F, Cl, Br), Journal of Computational Chemistry 2012, 33, 685-690.
12、H. Zhang, Y. Liu, J. Y. Liu, Z. S. Li, Theoretical Studies and Rate Constants Calculation for the Reactions CX3 + SiH(CH3)3 (X = H, F), Journal of Computational Chemistry 2012, 33, 203-210.
13、J. Ding, Y. Yao, H. Zhang, Z. S. Li, Phosphonylation and aging mechanisms of mipafox and butyrylcholinesterase: A theoretical study, Chinese Science Bulletin, 2012, 57, 4453-4461.
14、H. Zhang, Y. Yao, X. L. Qi, Z. S. Li, Optimization of CHARMM force field parameters for chalcone fragment, SCIENCE CHINA Chemistry, 2012, 55, 2580-2586.
15、Y. Li, H. Zhang, Q. G. Chen, Z. S. Li, Theoretical study of the reaction of CH2XO (X = F, Cl, Br) radicals with the NO radical, Journal of Molecular Modeling, 2013, 19, 1391–1397.
16、H. Zhang, P. Liu, J. Y. Liu, Z. S. Li, Theoretical study and rate constant calculations for the reactions of SiHX3 with CF3 and CH3 radicals (X = F, Cl), Journal of Molecular Modeling, 2013, 19, 1515-1525.
17、张辉*,李玥,赵洪,韩宝忠*,苯乙酮烯醇式互换异构对聚乙烯电树枝老化性能影响的理论研究,东北师大学报(自然科学版),2012,第44卷,第4期,97-100页.
18、H. Zhang, Y. Shang, Hong Zhao, B. Z. Han, Zesheng Li, Mechanisms on Inhibition of Polyethylene Electrical Tree Aging: A Theoretical Study, Journal of Molecular Modeling, 2013.