新型有机污染物降解机理的量子化学计算与分子模拟

21337001
2013
B06.环境化学
张庆竹
重点项目
教授
山东大学
300万元
量子化学计算;分子模拟;降解机理;新型有机污染物;动力学性质
2014-01-01到2018-12-31
  • 中英文摘要
  • 结题摘要
  • 结题报告
  • 项目成果
  • 项目参与人
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序号 标题 类型 作者
1 Theoretical investigation on the mechanism of NO3 radical-initiated atmospheric reactions of phenanthrene 期刊论文 Zhao Nan;Shi Xiangli;Xu Fei;Zhang Qingzhu;Wang Wenxing
2 Computational study on the mechanisms and rate constants of the OH-initiated oxidation of ethyl vinyl ether in atmosphere 期刊论文 Han Dandan;Cao Haijie;Li Jing;Li Mingyue;He Maoxia;Hu Jingtian
3 Dehydrochlorination mechanism of gamma-hexachlorocyclohexane degraded by dehydrochlorinase LinA from Sphingomonas paucimobilis UT26 期刊论文 Tang Xiaowen;Zhang Ruiming;Zhang Qingzhu;Wang Wenxing
4 Computational study on the mechanism and kinetics of NO3-initiated atmosphere oxidation of vinyl acetate 期刊论文 Cao Haijie;Li Xin;He Maoxia;Zhao X. S.
5 纳米二氧化钛光催化技术与大气污染治理 期刊论文 吕鲲;张庆竹
6 Characterization of a phenanthrene-degrading methanogenic community 期刊论文 Ye Quanhui;Liang Chengyue;Wang Chongyang;Wang Yun;Wang Hui
7 Influence of water and enzyme SpnF on the dynamics and energetics of the ambimodal [6+4]/[4+2] cycloaddition 期刊论文 Yang Zhongyue;Yang Song;Yu Peiyuan;Li Yanwei;Doubleday Charles;Park Jiyong;Patel Ashay;Jeon Byung-sun;Russell William K.;Liu Hung-wen;Russell David H.;Houk Kendall N.
8 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 期刊论文 Shi Xiangli;Yu Wanni;Xu Fei;Zhang Qingzhu;Hu Jingtian;Wang Wenxing
9 Computational study on the mechanisms and rate constants of the Cl-initiated oxidation of methyl vinyl ether in the atmosphere 期刊论文 Han Dandan;Cao Haijie;Li Mingyue;Li Xin;Zhang Shiqing;He Maoxia;Hu Jingtian
10 The experimental observation, mechanism and kinetic studies on the reaction of hexachloro-1,3-butadiene initiated by typical atmospheric oxidants 期刊论文 Zhang Xianghe;Yang Minmin;Sun Xiaomin;Wang Xiaolei;Wang Yan
11 Reaction pathway for reactivation and aging of paraoxon-inhibited-acetylcholinesterase: A QM/MM study 期刊论文 Tang Xiaowen;Zhu Ledong;Chen Jianmin;Hu Jingtian;Zhang Qingzhu;Wang Wenxing
12 Role of Water Molecule in the Gas-Phase Formation Process of Nitrated Polycyclic Aromatic Hydrocarbons in the Atmosphere: A Computational Study 期刊论文 Zhang Qingzhu;Gao Rui;Xu Fei;Zhou Qin;Jiang Guibin;Wang Tao;Chen Jianmin;Hu Jingtian;Jiang Wei;Wang Wenxing
13 Insights into the error bypass of 1-Nitropyrene DNA adduct by DNA polymerase iota: A QM/MM study 期刊论文 Li Yanwei;Bao Lei;Zhang Ruiming;Tang Xiaowen;Zhang Qingzhu;Wang Wenxing
14 Enantioselectivity of haloalkane dehalogenase LinB on the degradation of 1,2-dichloropropane: A QM/MM study 期刊论文 Tang Xiaowen;Zhang Ruiming;Li Yanwei;Zhang Qingzhu;Wang Wenxing
15 Enhancing electron transfer by magnetite during phenanthrene anaerobic methanogenic degradation 期刊论文 Ye Quanhui;Zhang Zuotao;Huang Yong;Fang Tingting;Cui Qijia;He Chunqin;Wang Hui
16 Theoretical Study on Surfactant Adsorption of Glycine Betaine on Gas-Liquid Interface 期刊论文 P.-P. Zhang;X. Zhang;M.-B. Wang;X.-M. Sun
17 Computational study on the mechanism and kinetics of Cl-initiated oxidation of vinyl acetate 期刊论文 Li Jing;Cao Haijie;Han Dandan;Li Mingyue;Li Xin;He Maoxia;Ma Shuping
18 QM/MM study of the reaction mechanism of Cl-cis,cis-muconate with muconate lactonizing enzyme 期刊论文 Zhu Ledong;Tang Xiaowen;Li Yanwei;Zhang Ruiming;Wang Junjie;Zhang Qingzhu;Wang Wenxing
19 Mechanism theoretical study on OH-initiated atmospheric oxidation degradation of dimethoate 期刊论文 Shi Xiangli;Zhang Ruiming;Li Yunfeng;Zhang Qingzhu;Xu Xiaoli;Wang Wenxing
20 Mechanistic Studies on the Dibenzofuran Formation from Phenanthrene, Fluorene and 9-Fluorenone 期刊论文 Li Shanqing;Zhang Qingzhu
21 Computational investigation on NO3-initiated degradation of p,p '-DDE in atmosphere: Mechanism and kinetics 期刊论文 Li Yunfeng;Shi Xiangli;He Maoxia
22 Chemical Conversion Pathways and Kinetic Modeling for the OH-initiated Reaction of Triclosan in Gas-phase 期刊论文 Xue Zhang;Chenxi Zhang;Xiaoin Sun;Lingyan Kang;Yan Zhao
23 Insights into the catalytic mechanism of chlorophenol 4-monooxygenase: A quantum mechanics/molecular mechanics study 期刊论文 Li Yanwei;Zhang Ruiming;Du Likai;Zhang Qingzhu;Wang Wenxing
24 Mechanism and kinetic of nitrate radical-initiated atmospheric reactions of guaiacol (2-methoxyphenol) 期刊论文 Wei Bo;Sun Jianfei;Mei Qiong;He Maoxia
25 The growth mechanism of polycyclic aromatic hydrocarbons from the reactions of anthracene and phenanthrene with cyclopentadienyl and indenyl 期刊论文 Zhu Ledong;Shi Xiangli;Sun Yanhui;Zhang Qingzhu;Wang Wenxing
26 Conjugative potential of antibiotic resistance plasmids to activated sludge bacteria from wastewater treatment plants 期刊论文 Bing Li;Yong Qiu;Jing Zhang;Peng Liang;Xia Huang
27 Removal of antibiotic resistance genes in four full-scale membrane bioreactors 期刊论文 Li Bing;Qiu Yong;Li Ji;Liang Peng;Huang Xia
28 Understanding biofilm diffusion profiles and microbial activities to optimize integrated fixed-film activated sludge process 期刊论文 Li Bing;Qiu Yong;Zhang Chi;Chen Liang;Shi Hanchang
29 Homogeneous gas-phase formation of polychlorinated naphthalene from dimerization of 4-chlorophenoxy radicals and cross-condensation of phenoxy radical with 4-chlorophenoxy radical: Mechanism and kinetics study 期刊论文 Xu Fei;Zhang Ruiming;Li Yunfeng;Zhang Qingzhu
30 典型有机污染物的环境转化及致癌性预测技术 奖励 张庆竹;李延伟;徐菲;王文兴
31 Mechanistic and kinetic studies on the OH-initiated atmospheric oxidation of fluoranthene 期刊论文 Dang Juan;Shi Xiangli;Zhang Qingzhu;Hu Jingtian;Chen Jianmin;Wang Wenxing
32 Mechanism for the growth of polycyclic aromatic hydrocarbons from the reactions of naphthalene with cyclopentadienyl and indenyl 期刊论文 Xu Fei;Shi Xiangli;Zhang Qingzhu;Wang Wenxing
33 Quantum Chemical and Kinetic Study on Polychlorinated Naphthalene Formation from 3-Chlorophenol Precursor 期刊论文 Xu Fei;Shi Xiangli;Zhang Qingzhu
34 Adsorption and transformation mechanism of NO2 on NaCl(100) surface: A density functional theory study 期刊论文 Zhang Chenxi;Zhang Xue;Kang Lingyan;Wang Ning;Wang Mandi;Sun Xiaomin;Wang Wenxing
35 Density functional investigations on the catalytic cycle of the hydrogenation of aldehydes catalyzed by an enhanced ruthenium complex: an alcohol-bridged autocatalytic process 期刊论文 Lu Xi;Liu Qian;Wang Xiaoyin;Cheng Runjiao;Zhang Mingtao;Sun Xiaomin
36 Mechanistic studies on the dibenzofuran and dibenzo-p-dioxin formation reactions from o-benzyne precursor 期刊论文 Li Shanqing;Zhang Qingzhu
37 Transformation of Polychlorinated Dibenzo-p-dioxins and Polychlorinated Dibenzo-furans in the Environment 期刊论文 Zhang Chenxi;Sun Xiaomin;Li Mei
38 Products, mechanism, and kinetics of OH radical-initiated oxidation degradation of 2,4,4 '-trichlorobiphenyl in the atmosphere 期刊论文 Sun Yanhui;Zhang Qingzhu;Wang Wenxing
39 Formation of Chlorotriophenoxy Radicals from Complete Series Reactions of Chlorotriophenols with H and OH Radicals 期刊论文 Xu Fei;Shi Xiangli;Zhang Qingzhu;Wang Wenxing
40 Quantitative Structure-Activity Relationships Study on the Rate Constants of Polychlorinated Dibenzo-p-Dioxins with OH Radical 期刊论文 Qi Chuansong;Zhang Chenxi;Sun Xiaomin
41 Magnetic microsphere to remove tetracycline from water: Adsorption, H2O2 oxidation and regeneration 期刊论文 Li Bing;Ma Junjun;Zhou Lincheng;Qiu Yong
42 Reactions of n-butyl acrylate and ethyl methacrylate with ozone in the gas phase 期刊论文 Sun Yanhui;Cao Haijie;Han Dandan;Li Jing;He Maoxia
43 The importance of lag time extension in determining bacterial resistance to antibiotics 期刊论文 Li Bing;Qiu Yong;Shi Hanchang;Yin Huabing
44 A novel microfluidic system enables visualization and analysis of antibiotic resistance gene transfer to activated sludge bacteria in biofilm 期刊论文 Qiu Yong;Zhang Jing;Li Bing;Wen Xianghua;Liang Peng;Huang Xia
45 Towards understanding the role of amines in the SO2 hydration and the contribution of the hydrated product to new particle formation in the Earth's atmosphere 期刊论文 Lv Guochun;Nadykto Alexey B.;Sun Xiaomin;Zhang Chenxi;Xu Yisheng
46 A theoretical study of OH radical-initiated atmospheric oxidation of 1-chloronaphthalene 期刊论文 Cui Yang;Ding Zhezheng;Sun Yanhui;Yi Yayi;Xu Fei;Zhang Qingzhu;Wang Wenxing
47 Micro-mechanism and rate constants for OH-initiated degradation of methomyl in atmosphere 期刊论文 Wu Xiuchao;Sun Xiaomin;Zhang Chenxi;Gong Chen;Hu Jingtian
48 Computational evidence for the degradation mechanism of haloalkane dehalogenase LinB and mutants of Leu248 to 1-chlorobutane 期刊论文 Wang Junjie;Tang Xiaowen;Li Yanwei;Zhang Ruiming;Zhu Ledong;Chen Jinfeng;Sun Yanhui;Zhang Qingzhu;Wang Wenxing
49 How Many Conformations of Enzymes Should Be Sampled for DFT/MM Calculations? A Case Study of Fluoroacetate Dehalogenase 期刊论文 Li Yanwei;Zhang Ruiming;Du Likai;Zhang Qingzhu;Wang Wenxing
50 Mechanism and kinetic properties of NO3-initiated atmospheric degradation of DDT 期刊论文 Liu Cai;Li Shanqing;Gao Rui;Dang Juan;Wang Wenxing;Zhang Qingzhu
51 Theoretical Investigation on Mechanistic and Kinetic Transformation of 2,2 ',4,4 ',5-Pentabromodiphenyl Ether 期刊论文 Cao Haijie;Han Dandan;Li Mingyue;Li Xin;He Maoxia;Wang Wenxing
52 Mechanism and thermal rate constant for the gas-phase ozonolysis of acenaphthylene in the atmosphere 期刊论文 Dang Juan;Shi Xiangli;Zhang Qingzhu;Hu Jingtian;Wang Wenxing
53 Electronic-property dependent interactions between tetracycline and graphene nanomaterials in aqueous solution 期刊论文 He Lin;Liu Fei-fei;Zhao Mengyao;Qi Zhen;Sun Xuefei;Afzal Muhammad Zaheer;Sun Xiaomin;Li Yanhui;Hao Jingcheng;Wang Shuguang
54 Mechanistic and Kinetic Studies on the Homogeneous Gas-Phase Formation of PCTA/DTs from 2,4-Dichlorothiophenol and 2,4,6-Trichlorothiophenol 期刊论文 Xu Fei;Shi Xiangli;Li Yunfeng;Zhang Qingzhu
55 Mechanical and kinetic study on gas-phase formation of dinitronaphthalene from 1-and 2-nitronaphthalene 期刊论文 Huang Zixiao;Zhang Qingzhu;Wang Wenxing
56 Adsorption and heterogeneous reactions of ClONO2 and N2O5 on/with NaCl aerosol 期刊论文 Sun Yanhui;Zhang Qingzhu;Wang Wenxing
57 OH-initiated transformation and hydrolysis of aspirin in AOPs system: DFT and experimental studies 期刊论文 He Lin;Sun Xiaomin;Zhu Fanping;Ren Shaojie;Wang Shuguang
58 Theoretical study for OH radical-initiated atmospheric oxidation of ethyl acrylate 期刊论文 Sun Yanhui;Zhang Qingzhu;Hu Jingtian;Chen Jianmin;Wang Wenxing
59 Theoretical studies on the mechanisms and rate constants for the hydroxylation of n-butyl, iso-butyl and tert-butyl vinyl ethers in atmosphere 期刊论文 Han Dandan;Cao Haijie;Li Jing;Li Mingyue;Li Xin;He Maoxia;Hu Jingtian
60 OH-initiated tropospheric photooxidation of allyl acetate: a theoretical study 期刊论文 Cao Haijie;Li Xin;Han Dandan;Zhang Shiqing;He Maoxia
61 Mechanistic and kinetic studies on OH-initiated atmospheric oxidation degradation of benzo[α]pyrene in the presence of O2 and NOx 期刊论文 Dang J.;Shi X.;Hu J.;Chen J.;Zhang Q.;Wang W.
62 Theoretical perspectives on the mechanism and kinetics of the OH radical-initiated gas-phase oxidation of PCB126 in the atmosphere 期刊论文 Dang Juan;Shi Xiangli;Zhang Qingzhu;Wang Wenxing
63 Quantum chemical investigation on the mechanism and kinetics of OH radical-initiated atmospheric oxidation of PCB-47 期刊论文 Sun Yanhui;Zhang Qingzhu;Wang Hui;Wang Wenxing
64 典型环境有毒污染物形成和降解机理的理论研究 奖励 张庆竹
65 OH radical-initiated oxidation degradation and atmospheric lifetime of N-ethylperfluorobutyramide in the presence of O2/NOx 期刊论文 Sun Yanhui;Zhang Qingzhu;Wang Hui;Wang Wenxing
66 Theoretical and Experimental Insights into the Electrochemical Mineralization Mechanism of Perfluorooctanoic Acid 期刊论文 Niu Junfeng;Lin Hui;Gong Chen;Sun Xiaomin
67 QM/MM study on the aging mechanism of dichlorvos-inhibited acetylcholinesterase 期刊论文 Tang Xiaowen;Zhang Ruiming;Zhang Qingzhu;Wang Wenxing
68 Kinetics and quantitative structure-activtiy relationship study on the degradation reaction from perfluorooctanoic acid to trifluoroacetic acid 期刊论文 Gong Chen;Sun Xiaomin;Zhang Chenxi;Zhang Xue;Niu Junfeng
69 Mechanism and kinetic properties of OH-initiated atmospheric oxidation degradation of methamidophos in the presence of O-2/NO 期刊论文 Shi Xiangli;Zhang Ruiming;Zhang Qingzhu;Wang Wenxing
70 Density functional study on the mechanism of direct N-acylation reaction of lactams with aldehydes catalyzed by Shvo's catalyst 期刊论文 Liu Qian;Lu Xi;Sun Xiaomin;Zhao Xian
71 The OH-initiated chemical transformation of 1,2,4,6,8,10,11-heptachloroundecane in the atmosphere 期刊论文 Liu Ruirui;Zhang Chenxi;Kang Lingyan;Sun Xiaomin;Zhao Yan
72 Atmospheric chemistry of 2,3,7,8-TCDD/F: Mechanism and kinetic study 期刊论文 C.-X. Zhang;X.-M. Sun;Y.-S. Xu;C.-S. Qi;J.-H. Zhang
73 Atmospheric oxidation of phenanthrene initiated by OH radicals in the presence of O-2 and NOx - A theoretical study 期刊论文 Zhao Nan;Zhang Qingzhu;Wang Wenxing
74 Computational Evidence for the Detoxifying Mechanism of Epsilon Class Glutathione Transferase Toward the Insecticide DDT 期刊论文 Li Yanwei;Shi Xiangli;Zhang Qingzhu;Hu Jingtian;Chen Jianmin;Wang Wenxing
75 Computational Evidence for the Enzymatic Transformation of 2-Hydroxypropylphosphonate to Methylphosphonate 期刊论文 Li Y.;Wang X.;Zhang R.;Wang J.;Yang Z.;Du L.;Tang X.;Zhang Q.;Wang W.
76 A density functional theory study of aldehydes and their atmospheric products participating in nucleation 期刊论文 Shi Xiangli;Zhang Ruiming;Sun Yanhui;Xu Fei;Zhang Qingzhu;Wang Wenxing
77 Homogeneous Gas-Phase Formation Mechanism of Emerging Organic Pollutants Polyfluorinated Dibenzo-p-dioxins and Dibenzofurans from 2-Fluorophenol 期刊论文 Gao Rui;Zhu Ledong;Xu Fei;Yu Wanni;Zhang Qingzhu;Wang Wenxing
78 The Mechanism and Kinetic Studies on Oxidation Reaction of Acetofenate Initiated by HOX, NO3, O3, and Cl Radical 期刊论文 Kang Lingyan;Zhang Chenxi;Sun Xiaomin
79 Theoretical study on the nitrate radical oxidation of methyl vinyl ether 期刊论文 Cao Haijie;Han Dandan;Li Mingyue;Li Xin;Zhang Shiqing;Ding Yunqiao;He Maoxia;Wang Wenxing
80 Mechanism and thermal rate constants for complete series reactions of bromochlorophenols with H 期刊论文 Zheng Siyuan;Zhao Xianwei;Li Yunfeng;Xu Fei;Zhang Qingzhu
81 Diversity of potential antibiotic-resistant bacterial pathogens and the effect of suspended particles on the spread of antibiotic resistance in urban recreational water 期刊论文 Fang Tingting;Wang Hui;Cui Qijia;Rogers Matt;Dong Peiyan
82 Mechanisms for ozone-initiated removal of biomass burning products from the atmosphere 期刊论文 Sun Jianfei;Mei Qiong;Wei Bo;Huan Long;Xie Ju;He Maoxia
83 Mechanism and kinetic properties for the OH-initiated atmospheric oxidation degradation of 9,10-Dichlorophenanthrene 期刊论文 Dang Juan;Shi Xiangli;Zhang Qingzhu;Hu Jingtian;Wang Wenxing
84 Insight into the catalytic mechanism of meta-cleavage product hydrolase BphD: a quantum mechanics/molecular mechanics study 期刊论文 Li Y.;Zhang R.;Du L.;Zhang Q.;Wang W.
85 Theoretical and experimental study on the degradation mechanism of atrazine in Fenton oxidation treatment 期刊论文 Zhao Xue;Zhang Chenxi;Wang Shuguang;Song Chao;Li Xiang
86 Insights into the mechanism and kinetics of the gas-phase atmospheric reaction of 9-chloroanthracene with NO3 radical in the presence of NOx 期刊论文 Dang Juan;Shi Xiangli;Zhang Qingzhu;Hu Jingtian;Wang Wenxing
87 Mechanisms and kinetic parameters for the gas-phase reactions of anthracene and pyrene with Cl atoms in the presence of NOx 期刊论文 Dang Juan;He Maoxia
88 Heterogeneous reaction mechanism of gaseous HNO3 with solid NaCl: a density functional theory study 期刊论文 Zhao Nan;Zhang Qingzhu;Wang Wenxing
89 Influence of water on the homogeneous gas-phase formation mechanism of polyhalogenated dioxins/furans from chlorinated/brominated phenols as precursors 期刊论文 Shi Xiangli;Zhang Ruiming;Zhang Haijun;Xu Fei;Zhang Qingzhu;Wang Wenxing
90 Atmospheric Oxidation Mechanism and Kinetic Studies for OH and NO3 Radical-Initiated Reaction of Methyl Methacrylate 期刊论文 Gao Rui;Zhu Ledong;Zhang Qingzhu;Wang Wenxing
91 Catalytic mechanism of C-F bond cleavage: insights from QM/MM analysis of fluoroacetate dehalogenase 期刊论文 Li Yanwei;Zhang Ruiming;Du Likai;Zhang Qingzhu;Wang Wenxing
92 The mechanism and kinetic model on the OH-initiated degradation of acetofenate in the atmosphere 期刊论文 Kang Lingyan;Sun Xiaomin;Zhang Chenxi;Zhang Xue;Chen Jianmin
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