1.国家自然科学基金面上项目，21876102、卤代烃类挥发性有机污染物的非均相转化机理模拟研究、2019/01-2022/12、66万元、在研、主持。

2. 国家自然科学基金面上项目，21577082、生物酶作用下多氯联苯的降解机理研究、2016/01-2019/12、70万元、在研、主持。

3. 国家自然科学基金重点项目，21337001、新型有机污染物降解机理的量子化学计算与分子模拟、2014/01-2018/12、300万元、在研、主持。

4.国家自然科学基金面上项目，21177077、QM/MM方法研究生物酶作用下典型有机农药的降解机理、2012/01-2015/12、65万元、在研、主持。

5. 863项目“化学品风险管理与风险控制技术”，2012AA06A301、子课题“有机化学品毒理效应的计算毒理学预测技术”、2012/01-2014/12、93.7万元、在研、主持。

6.山东大学自主创新基金自然科学类专项，2012JC030、生物酶作用下典型持久性有机污染物的降解机理、2012/01-2014/12、30万元、在研、主持。

7.国家自然科学基金面上项目，20977059、大气环境中典型有机农药的降解机理、2010/01-2012/12、36万元、已结题、主持。

8.环保部环保公益性行业科研专项“典型地区大气灰霾特征与控制途径预研究”，201009001-4、子课题“环渤海地区大气灰霾特征与控制途径研究”、2010/06-2013/06、107万元、已结题、主持。

9. 山东省自然科学杰出青年基金，JQ200804、量子化学与分子模拟方法研究有机氯农药在环境中的降解机理、2009/01-2011/12、50万元、已结题、主持。

10.教育部高等学校博士学科点专项科研基金，200804220046、大气中萜烯形成二次有机气溶胶的微观机理、2009/01-2011/12、6万元、已结题、主持。

11.山东大学自主创新基金自然科学类专项，2009JC016、持久性有机污染物的降解机理与构效关系、2009/01-2011/12、40万元、已结题、主持。

12.国家自然科学基金重点项目，20737001、持久性有机污染物的典型环境过程及构效关系研究、2008/01-2011/12、180万元、已结题、参加(与南京大学共同主持，申请人张庆竹具体负责的经费部分为99万元)。

13.国家自然科学基金面上项目，20777047、大气环境中萜烯形成二次有机气溶胶的理论研究、2008/01-2010/12、28万元、已结题、主持。

14.国家自然科学基金面上项目，20507013、致癌性多环芳烃在大气中化学转化的微观机制、2006/01-2008/12、25万元、已结题、主持。

15. 973项目“典型天气系统酸沉降过程的飞机-地基立体观测研究”，2005CB422203、子课题“高山站酸沉降及相关大气污染物观测试验研究”、2005/01-2010/12、100万元、已结题、主持。

16.教育部新世纪优秀人才支持计划，NCET-04-036、理论研究酸雨形成过程中主要化学反应的机理及动力学性质、2005/01-2007/12、50万元、已结题、主持。

论文与著作:

50. Zhezheng Ding, Yayi Yi,Qingzhu Zhang*(通讯作者), Tao Zhuang, Theoretical investigation on atmospheric oxidation of fluorine initiated by OH radical,Sci. Total Environ., 2019, 669, 920-929.

49. Xiaohui Ma, Yanhui Sun, Zixiao Huang,Qingzhu Zhang*(通讯作者), Wenxing Wang, A density functional theory study of the molecular interactions between a series of amides and sulfuric acid,Chemosphere, 2019, 214, 781-790.

48. Ledong Zhu, Xiaowen Tang, Yanwei Li, Ruiming Zhang, Junjie Wang,Qingzhu Zhang*(通讯作者), Wenxing Wang, QM/MM study of the reaction mechanism of Cl-cis,cis-muconate with muconate lactonizing enzyme.BIOORG CHEM,2018, 80, 453–460, 454.

47. Junjie Wang, Xiaowen Tang, Yanwei Li, Ruiming Zhang, Ledong Zhu, Jinfeng Chen, Yanhui Sun,Qingzhu Zhang*(通讯作者) and Wenxing Wang. Computational evidence for the degradation mechanism of haloalkane dehalogenase LinB and mutants of Leu248 to 1-chlorobutane, Phys.Chem. Chem. Phys., 2018, 20, 20540-20547

46. Ruiming, Zhang, Xiangli Shi, Yanhui Sun,Qingzhu Zhang*(通讯作者),Wenxing Wang.Insights into the catalytic mechanism of dehydrogenase BphB: A quantum mechanics/ molecular mechanics study.Chemosphere, 2018, 208, 69-76.

45.Xiangli Shi, Ruiming Zhang, Yanhui Sun, Fei Xu, Qingzhu Zhang*(通讯作者),Wenxing Wang. A density functional theory study of aldehydes and their atmospheric products participating in nucleation, Physical Chemistry Chemical Physics 2018, 20(2), 1005-1011

44. X.-W. Tang, R.-M. Zhang, Y.-W. Li,Q.-Z. Zhang*(通讯作者), W.-X. Wang, Enantioselectivity of haloalkane dehalogenase LinB on the degradation of 1,2-dichloropropane: A QM/MM study,BIOORG CHEM., 2017, 73, 16-23.

43. Ledong Zhu, Xiangli Shi, Yanhui Sun,Qingzhu Zhang*(通讯作者), Wenxing Wang, The growth mechanism of polycyclic aromatic hydrocarbons from the reactions of anthracene and phenanthrene with cyclopentadienyl and indenyl.,Chemosphere, 2017, 189: 265-276.

42. Yanwei Li; Ruiming Zhang; Likai Du;Qingzhu Zhang*(通讯作者); Wenxing Wang. Catalytic mechanism of C-F bond cleavage: insights from QM/MM analysis of fluoroacetate dehalogenase.Catal. Sci. Technol., 2016, 6(1): 73-80.

41. Fei Xu; Xiangli Shi;Qingzhu Zhang*(通讯作者); Wenxing Wang. Mechanism for the growth of polycyclic aromatic hydrocarbons from the reactions of naphthalene with cyclopentadienyl and indenyl.Chemosphere, 2016, 162: 345-354.

40. Nan Zhao;Qingzhu Zhang*(通讯作者); Wenxing Wang. Atmospheric oxidation of phenanthrene initiated by OH radicals in the presence of O-2 and NOx - A theoretical study.Sci. Total Environ, 2016, 563: 1008-1015.

39. Yanwei Li; Ruiming Zhang; Likai Du;Qingzhu Zhang*(通讯作者); Wenxing Wang. How Many Conformations of Enzymes Should Be Sampled for DFT/MM Calculations? A Case Study of Fluoroacetate Dehalogenase.Int. J. Mol. Sci., 2016, 17(8): 1372.

38. Zixiao Huang;Qingzhu Zhang*(通讯作者); Wenxing Wang. Mechanical and kinetic study on gas-phase formation of dinitronaphthalene from 1-and 2-nitronaphthalene.Chemosphere, 2016, 156: 101-110.

37. Fei Xu, Xiangli Shi,Qingzhu Zhang*(通讯作者), Wenxing Wang. Formation of Chlorotriophenoxy Radicals from Complete Series Reactions of Chlorotriophenols with H and OH Radicals.Int. J. Mol. Sci. 2015, 16, 18714-1873.

36. Fei Xu, Xiangli Shi,Qingzhu Zhang*(通讯作者). Quantum Chemical and Kinetic Study on Polychlorinated Naphthalene Formation from 3-Chlorophenol Precursor.Int. J. Mol. Sci., 2015, 16, 20620-20640.

35. Fei Xu , Xiangli Shi , Yunfeng Li ,Qingzhu Zhang*(通讯作者). Mechanistic and Kinetic Studies on the Homogeneous Gas-phase Formation of PCTA/DTs from 2,4-Dichlorothiophenol and 2,4,6-Trichlorothiophenol.Int. J. Mol. Sci., 2015. 16, 20449-20467.

34. Yanhui Sun,Qingzhu Zhang*(通讯作者), Jingtian Hu, Jianmin Chen, Wenxing Wang, Theoretical study for OH radical-initiated atmospheric oxidation of ethyl acrylate.Chemosphere, 2015, 119, 626-633.

33. Yanhui Sun,Qingzhu Zhang*(通讯作者), Hui Wang*(通讯作者), Wenxing Wang, OH radical-initiated oxidation degradation and atmospheric lifetime of N-ethylperfluorobutyramide in the presence of O2/NOx,Chemosphere, 2015, 134, 241-249.

32. Yanhui Sun,Qingzhu Zhang*(通讯作者), Hui Wang*(通讯作者), Wenxing Wang, Quantum chemical investigation on the mechanism and kinetics of OH radical-initiated atmospheric oxidation of PCB-47,Chemosphere, 2015,133, 53-60.

31. Shanqing Li,Qingzhu Zhang*(通讯作者), Mechanistic studies on the dibenzofuran formation from phenanthrene, fluorene and 9-fluorenone.Int. J. Mol. Sci., 2015, 16, 5271-5284.

30. Juan Dang, Xiangli Shi,Qingzhu Zhang*(通讯作者), Wenxing Wang, Theoretical Perspectives on the Mechanism and Kinetics of the OH Radical-initiated Gas-phase Oxidation of PCB126 in the Atmosphere.Sci. Total Environ., 2015, 517, 1-9.

29. Juan Dang, Xiangli Shi,Qingzhu Zhang*(通讯作者), Jingtian Hu, Wenxing Wang, Mechanism and thermal rate constant for the gas-phase ozonolysis of acenaphthylene in the atmosphere.Sci. Total Environ., 2015, 514C, 344-350.

28. Juan Dang, Xiangli Shi,Qingzhu Zhang*(通讯作者), Jingtian Hu, Wenxing Wang, Mechanism and kinetic properties for the OH-initiated atmospheric oxidation degradation of 9,10-Dichlorophenanthrene.Sci. Total Environ., 2015, 505, 787-794.

27. Juan Dang, Xiangli Shi, Jingtian Hu, Jianmin Chen,Qingzhu Zhang*(通讯作者), Wenxing Wang. Mechanistic and kinetic studies on OH-initiated atmospheric oxidation degradation of benzo[α]pyrene in the presence of O2 and NOx.Chemosphere, 2015, 119, 387-393.

26. Xiuchao Wu,Qingzhu Zhang*(通讯作者), Hui Wang*(通讯作者), Jingtian Hu, Predicting carcinogenicity of organic compounds based on CPDB.Chemosphere, 2015, 139, 81-90.

25. Xiangli Shi, Ruiming Zhang, Haijun Zhang, Fei Xu, Qingzhu Zhang*(通讯作者), Wenxing Wang, Influence of water on the homogeneous gas-phase formation mechanism of polyhalogenated dioxins/furans from chlorinated/brominated phenols as precursors.Chemosphere，2015,137,142-148.

24. Xiangli Shi, Wanni Yu, Fei Xu,Qingzhu Zhang*(通讯作者), Jingtian Hu, Wenxing Wang, PBCDD/F formation from radical/radical cross-condensation of 2-Chlorophenoxy with 2-Bromophenoxy, 2,4-Dichlorophenoxy with 2,4-Dibromophenoxy, and 2,4,6-Trichlorophenoxy with 2,4,6-Tribromophenoxy.J. Hazard. Mater., 2015, 295, 104-111

23. Juan Dang, Xiangli Shi,Qingzhu Zhang*(通讯作者), Jingtian Hu, Jianmin Chen, Wenxing Wang, Mechanistic and kinetic studies on the OH-initiated atmospheric oxidation of fluoranthene,Sci. Total Environ., 2014, 490, 639-646.

22.Qingzhu Zhang*(通讯作者), Rui Gao, Fei Xu, Qin Zhou, Guibin Jiang, Tao Wang, Jianmin Chen, Jingtian Hu, Wei Jiang, and Wenxing Wang*(通讯作者) Role of Water Molecule in the Gas-Phase Formation Process of Nitrated Polycyclic Aromatic Hydrocarbons in the Atmosphere: A Computational Study,Environ. Sci. & Technol., 2014, 48 (9), 5051-5057.

21. Yanwei Li , Xiangli Shi ,Qingzhu Zhang*(通讯作者), Jingtian Hu, Jianmin Chen, and Wenxing Wang, Computational Evidence for the Detoxifying Mechanism of Epsilon Class Glutathione Transferase Toward the Insecticide DDT,Environ. Sci. & Technol., 2014, 48 (9), 5008-5016

20. Cai Liu, Shanqing Li, Rui Gao, Juan Dang, Wenxing Wang,Qingzhu Zhang∗(通讯作者), Mechanism and kinetic properties of NO3-initiated atmospheric degradation of DDT,J. Environ. Sci. (China), 2014, 26 (3), 601-607.

19. Rui Gao, Xiaoyan Sun, Wanni Yu,Qingzhu Zhang*(通讯作者), Wenxing Wang, Mechanism and rate constants for complete series reactions of 19 fluorophenols with atomic H,J. Environ. Sci. (China), 2014, 26 (1), 154-159.

18. Rui Gao, Ledong Zhu,Qingzhu Zhang*(通讯作者), Wenxing Wang. Atmospheric oxidation mechanism and kinetic studies for OH and NO3 radical-initiated reaction of methyl methacrylate,Int. J. Mol. Sci. 2014, 15 (3), 5032-5044

17. Rui Gao, Fei Xu, Shanqing Li, Jingtian Hu,Qingzhu Zhang*(通讯作者), Wenxing Wang, Formation of bromophenoxy radicals from complete series reactions of bromophenols with H and OH radicals,Chemosphere, 2013, 92(4):382-390.

16. Wanni Yu, Pengfei Li, Fei Xu, Jingtian Hu,Qingzhu Zhang*(通讯作者), Wenxing Wang. Quantum chemical and direct dynamic study on homogeneous gas-phase formation of PBDD/Fs from 2,4,5-tribromophenol and 3,4-dibromophenol,Chemosphere,2013, 93(3), 512-520.

15. Xiaomin Sun, Chenxi Zhang, Yuyang Zhao, Jing Bai,Qingzhu Zhang*(通讯作者), Wenxing Wang, Atmospheric chemical reactions of 2,3,7,8-tetrachlorinated dibenzofuran initiated by an OH radical: mechanism and kinetics study,Environ. Sci. & Technol., 2012, 46 (15), 8148-8155.

14. Xiaoyan Sun, Yueming Hu, Fei Xu,Qingzhu Zhang*(通讯作者), Wenxing Wang, Mechanism and kinetic studies for OH radical-initiated atmospheric oxidation of methyl propionate,Atmos. Environ., 2012, 63, 14-21.

13. Zhe Wang, Tao Wang*(通讯作者), Jia Guo, Rui Gao, Likun Xue, Jiamin Zhang, Yang Zhou, Xuehua Zhou,Qingzhu Zhang*(通讯作者), Wenxing Wang, Formation of secondary organic carbon and cloud impact on carbonaceous aerosols at Mount Tai, North China,Atmos. Environ.,2012, 46, 516-527.

12. Wanni Yu, Jingtian Hu, Fei Xu, Xiaoyan Sun, Rui Gao,Qingzhu Zhang*(通讯作者), Wenxing Wang, Mechanism and Direct Kinetics Study on the Homogeneous Gas-Phase Formation of PBDD/Fs from 2-BP, 2,4-DBP, and 2,4,6-TBP as Precursors,Environ. Sci. & Technol., 2011, 45 (5), 1917–1925.

11. Fei Xu, Wanni Yu, Qin Zhou, Rui Gao, Xiaoyan Sun,Qingzhu Zhang*(通讯作者), Wenxing Wang, Mechanism and Direct Kinetic Study of the Polychlorinated Dibenzo-p-dioxin and Dibenzofuran Formations from the Radical/Radical Cross-Condensation of 2,4-Dichlorophenoxy with 2-Chlorophenoxy and 2,4,6-Trichlorophenoxy,Environ. Sci. & Technol., 2011, 45 (2), 643–650.

10. Zhe Wang, Tao Wang, Rui Gao, Likun Xue, Jia Guo, Yang Zhou, Wei Nie, Xinfeng Wang, Pengju Xu, Jian Gao, Xuehua Zhou, Wenxing Wang,Qingzhu Zhang*(通讯作者), Source and variation of carbonaceous aerosols at Mount Tai, North China: Results from a semi-continuous instrument,Atmos. Environ., 2011, 45 (9), 1655-1667.

9. Fei Xu, Wanni Yu, Rui Gao, Qin Zhou,Qingzhu Zhang*(通讯作者), Wenxing Wang, Dioxin Formations from the Radical/Radical Cross-Condensation of Phenoxy Radicals with 2-Chlorophenoxy Radicals and 2,4,6-Trichlorophenoxy Radicals,Environ. Sci. & Technol., 2010, 44 (17), 6745-6751.

8.Qingzhu Zhang, Wanni Yu, Ruixue Zhang, Qin Zhou, Rui Gao, Wenxing Wang (通讯作者), Quantum Chemical and Kinetic Study on Dioxin Formation from the 2,4,6-TCP and 2,4-DCP Precursors,Environ. Sci. & Technol., 2010, 44 (9), 3395–3403.

7. Fei Xu, Hui Wang,Qingzhu Zhang*(通讯作者), Ruixue Zhang, Xiaohui Qu, Wenxing Wang, Kinetic Properties for the Complete Series Reactions of Chlorophenols with OH Radicals—Relevance for Dioxin Formation,Environ. Sci. & Technol.,2010, 44 (4), 1399–1404.

6. Xiaohui Qu, Hui Wang,Qingzhu Zhang*(通讯作者), Xiangyan Shi, Fei Xu, Wenxing Wang, Mechanistic and Kinetic Studies on the Homogeneous Gas-phase Formation of PCDD/Fs from 2,4,5-Trichlorophenol,Environ. Sci. & Technol., 2009, 43 (11), 4068–4075.

5.Qingzhu Zhang, Xiaohui Qu, Hui Wang, Fei Xu, Xiangyan Shi, Wenxing Wang (通讯作者), Mechanism and Thermal Rate Constants for the Complete Series Reactions of Chlorophenols with H,Environ. Sci. & Technol., 2009, 43 (11), 4105–4112.

4. Qin Zhou, Xiangyan Shi, Fei Xu,Qingzhu Zhang*(通讯作者), Maoxia He, Wenxing Wang, Mechanism of OH-initiated Atmospheric Photooxidation of the Organophosphorus Insecticide (C2H5O)3PS,Atmos. Environ.,2009, 43 (27), 4163-4170.

3.Qingzhu Zhang, Shanqing Li, Xiaohui Qu, Xiangyan Shi, Wenxing Wang (通讯作者), A Quantum Mechanical Study on the Formation of PCDD/Fs from 2-Chlorophenol as Precursor,Environ. Sci. & Technol.,2008, 42 (19), 7301-7308.

2. Xiaomin Sun,Tingli Sun,Qingzhu Zhang*(通讯作者), Wenxing Wang, Degradation mechanism of PCDDs initiated by OH radical in Photo-Fenton oxidation technology: quantum chemistry and quantitative structure-activity relationship,Sci. Total Environ., 2008, 402 (1), 123-129.

1.Qingzhu Zhang, Xiaohui Qu, Wenxing Wang (通讯作者), Mechanism for OH-initiated Atmospheric Photooxidation of Dichlorvos: A Quantum Mechanical Study,Environ. Sci. & Technol.,2007, 41 (17), 6109-6116.

成果与奖励: