1. Jianfei Sun, HaijieCao, Shiqing Zhang, Xin Li,Maoxia He*.Theoreticalstudy on the mechanism of the gasphase reaction of methoxybenzene with ozone.RSCAdvances,2016,6(114), 113561-113569.

2. Haijie Cao, Xin Li,Dandan Han, Shiqing Zhang,Maoxia He*.OH-initiated tropospheric photooxidationof allyl acetate (AAC): A theoreticalstudy. Can.J. Chem., 2016, 94(7): 648-657.

3. Shiqing Zhang, HaijieCao, Xin Li, Jianfei Sun,Maoxia He*.Theoreticalstudy on the mechanisms and kinetics of Cl-initiated oxidation ofmethylacrylate. Comput.Theo. Chem., 2016, 1091, 99-106.

4. Haijie Cao, Dandan Han,Mingyue Li, Xin Li,Maoxia He*, WenxingWang. Theoretical investigation on mechanistic and kinetic transformation of 2,2′, 4, 4′, 5-pentabromodiphenylether. J. Phys. Chem. A, 2015, 119(24),6404-6411.

5. Haijie Cao,Maoxia He*, Dandan Han, Wenxing Wang,Theoretical study on the nitrate radical oxidation of methyl vinyl ether.2015,1072,72–78.

6. Dandan Han, Haijie Cao,Maoxia He*, Jingtian Hu, Side Yao,Computational study on the mechanisms and rate constants of the Cl-initiatedoxidation of Methyl vinyl ether in atmosphere.2015,119(4), 719-727.

7. MingyueLi, Haijie Cao, Dandan Han, XinLi,MaoxiaHe*, Kinetics and mechanism of the reactions of OH radicals withp-nitroaniline in gas-phase and aqueous solution. Comput. Theo. Chem., 2015,1055,68-77.

8. HaijieCao,Maoxia He*, Dandan Han, WenxingWang, Theoretical investigation on mechanistic and kinetic transformation of2,2′,4,4′,5-pentabromodiphenyl ether. J. Phys. Chem. A, 2015, 119(24),6404-6411.

9. YunfengLi, Xiangli Shi,Maoxia He*,Computational investigation on NO₃-initiated degradation of p,p′-DDE in atmosphere: mechanism and kinetics. Comput. Theo. Chem., 2015,1068,21-29.

10. DandanHan, Jing Li, Haijie Cao,Maoxia He*,Jingtian Hu, Theoretical studies on the mechanisms and rate constants for thehydroxylation of n-Butyl, iso-Butyl and tert-butyl vinyl ethers in atmosphere.2015, 26(3), 713-729.

11. JingLi,Dandan Han, Haijie Cao, Mingyue Li,MaoxiaHe*. Theoretical study on the mechanism and kinetics for the ozonolysis ofvinyl propionate. Struct. Chem., 2014, 25(1), 285-291.

12. MingyueLi, Jing Li, Haijie Cao, Dandan Han, Xin Li,Maoxia He*, Theoretical study on the mechanism and kinetics for theozonolysis reaction of isopropenyl acetate, 1-propenyl acetate and vinylpropionate. Comput. Theo. Chem., 2014, 149,42-50.

13. JingLi, Haijie Cao, Dandan Han, Mingyue Li, Xin Li,Maoxia He*, Computational study on the mechanisms and kinetics ofCl-initiated oxidation of vinyl acetate (VAC). 2014, 94, 63-73.

14. DandanHan, Jing Li, Haijie Cao,Maoxia He*,Jingtian Hu, Side Yao. Computational study on the mechanisms and rate constantsof the OH-initiated oxidation of ethyl vinyl ether in atmosphere. Chemosphere,2014, 111, 69-76.

15. YanhuiSun, Haijie Cao, Dandan Han, Jing Li,MaoxiaHe*, Reactions of n-butyl acrylate and ethyl methy acrylate with ozone inthe gas phase. Comput. Theo. Chem., 2014,1039, 33-39.

16. DandanHan, Jing Li, Haijie Cao,Maoxia He*,Jingtian Hu, Side Yao. Theoretical investigation on the mechanisms and kineticsof OH-initiated photo oxidation of dimethyl phthalate (DMP) in atmosphere.Chemosphere, 2014, 95, 50-57.

17. JingLi, Yanhui Sun, Haijie Cao, Dandan Han,MaoxiaHe*. Mechanisms and kinetics of the ozonolysis reaction of cis-3-hexenylacetate andtrans-2-hexenyl acetate in atmosphere. Struct. Chem., 2014, 25(1),75-83.

18. YuhuaQi*，Chongjuan Xu，JingMa, Bing Geng，MaoxiaHe. Theoretical study onthe substitution reactions of fluoro silylenoid H₂SiLiF with SiH₃XHn-1(X= F, Cl, Br, O, N; n= 1, 1, 1, 2, 3). Struct. Chem., 2014, 25(4),1147-1152.

19. YanhuiSun, Haijie Cao, Dandan Han, Jing Li,MaoxiaHe*. Atmospheric ozonolysis study of. Struct. Chem., 2013, 24, 1451–1460.

20. HaijieCao,Maoxia He*, Dandan Han, YanhuiSun, Wenxing Wang, Side Yao. OH-initiated oxidation mechanisms and kinetics of2, 4, 4′-tribrominated diphenyl ether.2013, 47(15), 8238–8247.

21. DandanHan, Haijie Cao, Yanhui Sun, Jing Li,MaoxiaHe*. Mechanisticand kinetic study on the of n-butyl vinyl ether, i-butyl vinyl ether and t-butyl vinyl ether.Chemosphere,2012, 88(10), 1235-1240.

22. YanhuiSun, Haijie Cao, Dandan Han,Jing Li,MaoxiaHe*. Computational study of the reaction mechanism and kinetics of inatmosphere. 2012, 402, 6-13.

23. Maoxia He*,Haijie Cao, Yanhui Sun, Dandan Han, Jingtian Hu. Mechanistic and kinetic studyon the atmospheric photoxidation reaction of vinyl acetate (VAC) withO3. Atmos.Environ.,2012, 49, 197-205.

24. Maoxia He,Yanhui Sun, Haijie Cao, Dandan Han, Jingtian Hu*. Theoretical study of theozonolysis of allyl acetate(AAC): mechanism and kinetics. Struct. Chem., 2012,23(1), 201-208.

25. HaijieCao,Maoxia He*, Dandan Han, YanhuiSun, Sufang Zhao, Hongxia Ma, Side Yao. Theoretical study on the mechanism andkinetics of the reaction of 2,4-dibrominated diphenyl ether (BDE-7) with OHradicals. Comput. Theo. Chem.,2012, 983, 31-37.

26. DandanHan, Haijie Cao, Yanhui Sun,Maoxia He*.Computational study on the mechanism of the O3-initiated oxidation of ethylvinyl ether (EVE) and propyl vinyl ether (PVE). Struct. Chem., 2012, 23 (2),499-514.

27. Xiaomin,Sun , Chenxi Zhang, Yuyang Zhao, Jing Bai,MaoxiaHe*. Kinetic study on the linalool ozonolysis reaction in the atmosphere. 2012,90 (4), 353-361.

28. HaijieCao,Maoxia He*, Dandan Han, YanhuiSun, Ju Xie. Theoretical study on the mechanism and kinetics of the reaction of2,2′,4,4′-tetrabrominated diphenyl ether (BDE-47) with OH radicals. Atmos.Environ., 2011, 45(8), 1525-1531.

29. HaijieCao,Maoxia He*, Dandan Han, YanhuiSun. Mechanicaland kinetic studies of the formation of polyhalogenateddibenzo-p-dioxins from hydroxylated polybrominated diphenyl ethers andchlorinated derivatives. J. Phys. Chem. A,2011, 115 (46), 13489–13497.

30. LongSun, Guolian Jin, Wenling Feng, Pengfei Lu,Maoxia He, Ju Xie*.Cycloaddition reactions of N-heterocyclic stablesilylenes with ethylene and formaldehyde. 2011, 696(4), 841-845.

31. JuXie*,Yaxing Yin, Guolian Jin,Maoxia He,Guowang Diao. The.Chin J. Struct. Chem., 2011, 30, 5,706-716.

32. YanZhao, Ruixue Zhang, Xiaomin Sun,MaoxiaHe, Hui Wang, Qingzhu Zhang, Miaoyan Ru*. Theoretical study on mechanismfor O3-initiated atmospheric oxidation reaction of caryophyllene. J. Mol.Struct. (Theochem), 2010,947(1), 68-75.

33. YanZhao, Ruixue Zhang, Maoxia He, Xiaomin Sun, Hui Wang, Qingzhu Zhang, MiaoyanRu*. Theoretical study on mechanism for O₃-initiated atmosphericoxidation reaction of caryophyllene. 2010, 947(1), 68-75.

34. Maoxia He,Xiaoyan Sun, Qingzhu Zhang*, Wenxing Wang. Theoretical study of OH-initiatedatmospheric oxidation for propyl vinyl ether. J. Theo. Comput. Chem., 2009,8,261-277.

35. Maoxia He,Ruiqin. Zhang*, T.A. Niehaus, Thomas Frauenheim, S.T. Lee. Sensitivity of hydrogenatedsilicon nanodoton small polar molecules. J.Theo. Comput. Chem., 2009, 8,826-835.

36. QinZhou, Xiangyan Shi,Fei Xu, Qingzhu Zhang*,MaoxiaHe, Wenxing Wang. Mechanism of OH-initiated atmospheric photooxidation ofthe organophosphorus insecticide (C₂H₅O)₃PS.Atmos.Environ., 2009, 43(27), 4163-4170.

37. YunqiaoDing,Maoxia He, Yuzhong Niu, DengxuWang, YanCui and Shengyu Feng*. Electronic structures of bis-and monothiophenecomplexes with Fe, Co, Ni: A density functional theory study. J. Phys. Chem. A,2009, 113(38), 10291-10298.

38. XiaoyanSun,Maoxia He, Qingzhu Zhang*,Wenxing Wang. Quantum chemical study on the atmospheric photoxidation of methylvinyl ether (MVE). J. Mol.Struct. (Theochem), 2008, 868,87-93.

39. XiaominSun, Maoxia He, Dacheng Feng*, Zhengting Cai. Theoretical studies of water’sandmethanol’s effects on alcoholysis of N-benzyl-3-oxo-β-sultam. Chin. J. Struct.Chem., 2007, 9, 1118-1124.

40. RuiLi, Dacheng Feng* and Maoxia He.Theoretical study of the reaction from6-methylidene penem to seven-memberedring intermediates. J. Phys. Chem. A,2007,111(21), 4720-4725.

41. FengZhu, Rui Li, Dacheng Feng*,Maoxia He,Zhengting Cai. Theoretical studies of sulbactam: reactions after acylation.Int. J. Quan. Chem., 2007, 107(9), 1925-1934.

42. SiewlingChew, Pengfei Wang,* Oiyan Wong, ZirouHong,Maoxia He, Ruiqin Zhang, Hoilun Kwongc, Jianxin Tang,Shiling Sun,Chun Sing Lee,* Shuit-Tong Lee*. Photoluminescenceand electroluminescence of3-methyl-8-dimethylaminophenazine. 2006, 156(2), 185-189.

43. LingjuanYu, Dacheng Feng*,Maoxia He, RuiLi, Zhengting Cai. Theoretical study on hydrolysis mechanism ofβ-phospholactams. 2006, 5, 421-431.

44. Maoxia He,Dacheng Feng*, Ju Xie and Zhengting Cai. Computational studies of theammonolysis of N-methyl b–sultam. J. Theo. Comp. Chem., 2005, 4(2), 383-395.

45. Maoxia He,Lingjuan Yu, Dacheng Feng*, Zhengting Cai.Density Functional studiesfor thehydrolysis of N-benzyl 3-oxo-β-sultam. J. Mol. Struct. (Theochem)., 2005, 757,61-68.

46. Maoxia He,Lingjuan Yu, DachengFeng*, Zhengting Cai. Water-assistedammonolysis of N-methylβ–sultam: A computational study.Chem.Res. Chin. U., 2005, 21(6),94-98.

47. Maoxia He,Dacheng Feng*,Lingjuan Yu, Zhengting Cai.Theoretical study for alcoholysisofN-benzyl 3-oxo-β-sultam. Struct. Chem., 2005, 16(2),149-154.

48. Maoxia He,Dacheng Feng, Huanjie Wang*, Zheng-Ting Cai.Theoretical studies of theaminolysis for N-methyl β-sultam in solution.2005, 23(10), 1319-1326.

49. LingjuanYu,Maoxia He, Dacheng Feng*, andZhengting Cai. The study of neutral hydrolysis of1,2-thiazetidine-1,1-dioxidewith quantum chemical method. Chin. J. Struct.Chem., 2005, 24(6), 661-668.

50. JuXie , Dacheng Feng*,Maoxia He, ShengyuFeng. Insertion reactions of silylenoid Ph₂SiLi (OBu-t) intoXH bonds(X= F, OH, and NH₂). J. Phys. Chem. A, 2005, 109(46), 10563-10570.

51. Maoxia He,Feng Zhu, Dacheng Feng*, Zhengting Cai. Quantum chemical study of alcoholysismechanism of N-methyl-1,2-thiazetidine-1, 1-dioxide. J. Mol. Struct.(Theochem), 2004, 674(1), 199-205.

52. Maoxia He,Dacheng Feng*, FengZhu , and Zhengting Cai. Alcoholysis of N-methyl-1,2-thiazetidine-1,1-dioxide: DFT study of water and alcohol effects. J.Phys.Chem.A, 2004, 108(38), 7702-7708.

53. Maoxia He,Feng Zhu, Dacheng Feng*, Zhengting Cai. The study of alcoholysis of1,2-thiazetidine-1,1-dioxide with quantum chemical method. Chin. Chem. Lett.,2004, 15(6),745-748

54. Maoxia He,Feng Zhu, Dacheng Feng*, Zhengting Cai. Quantum chemical study of alcoholysismechanism of 1,2-thiazetidine 1, 1-dioxide. 2003, 377(1), 13-19.