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.