王遵尧
教授 博士博士生导师
Email: wangzun315cn@163.com wangzy@nju.edu.cn
教育背景
1979.9-1983.7 南京理工大学化学师资专业本科毕业。
1993.9-1995.7 南京理工大学物理化学专业硕士毕业。
1997.9-2000.6 南京理工大学材料学专业博士毕业。
2000.10-2001.10 日本筑波大学进行研究工作，从事二噁英类化合物的生成机理研究。
2003.1-2005.9 南京大学“环境科学与工程博士后流动站”进行博士后研究工作。
主要研究方向及领域
环境污染化学：研究有机污染物的致毒和降解机理。合成“类二噁英”等新型有机污染物的纯化合物(如多氟代二噁英、多羟基代二噁英、含硫类二噁英等)，研究其与生物分子的相互作用，测定其与环境行为相关的各类性质，预测其生态风险。测定环境中部分“类二噁英”的含量。
污染控制化学及应用技术研究：研究工业水污染控制治理技术和反应机理，微污染及富营养化水质的净化治理，土壤污染及受损环境的修复。
环境理论化学：采用2D和3D-QSAR方法，建立各类污染物各种性质的预测模型，从分子结构层面上探索影响有机物各类性质的主要因素，为有机污染物的防止、治理和风险评价提供理论指导。开展分子模拟指导下的有机污染与控制研究，采用3D分子模拟方法研究微生物降解有机物途径的微观分子结构因素及基于受体结构选择性的有机污染物致毒机制。
成果鉴定和获奖情况
6项成果通过江苏省鉴定。
2001年获江苏省科技进步三等奖。
2001年获军队科技进步三等奖。
江苏省“333”工程培养对象
江苏省普通高校“青蓝工程”跨世纪学术带头人
江苏省有突出贡献的中青年专家
完成的工程项目
“从溴化氢和溴化钠中回收溴的工艺”项目实施到江苏腾龙生物药业有限公司
“对苯醌中有机氯含量的检测和监控体系”项目实施到江苏宏宇农药化工有限公司，用于生产控制和产品质量检验。
主持和参加的研究课题
2012主持国家水专项子课题：基于水生态功能分区的水质标准管理与示范，No: 2012ZX07506-001-02。
2010年主持国家自然科学基金项目：典型含硫类二噁英在长江南京段分布规律与生态风险研究，No: 41071319。
2009年主持国家自然科学基金项目：多氯代二苯硫醚(PCDPSs)部分环境行为相关性质测定及其构效关系研究，No: 20977046。
2009年主持省科技厅项目：臭氧-紫外线-活性碳联合降解印染废水工艺研究，编号2009C21006。
2008年参加国家自然科学基金重点项目：持久性有机污染物的典型环境过程及构效关系研究，编号20737001。
2007年负责省基金项目：有机物分子体积的测定方法及在定量构效关系中的应用，编号2008Y507280。
2005年主持省科技厅项目：新型环保水产饲料添加剂—植酸酶的研究与开发，编号BE2005346。
2004年主持中国博士后科学基金会资助项目：部分取代芳烃毒性与分子体积的关系，编号2003033486。
2004年参加国家973项目：我国典型区域持久性有机污染物污染特征、演变历史及趋势，编号2003CB415002。
授权的国家发明专利
1. 用邻氯甲苯制备6-氯-3-氨基甲苯-4-磺酸(CLT-酸)的方法，批准号CN1099027。
2. 印染废水多级联合降解回用法，批准号CN101343131。
SCI、EI-Journal Reviewer
Journal of Physical Chemistry
Chemosphere
Science Total Environment
SAR and QSAR in Environmental Research
Proceedings of the Combustion Institute
International Journal of Environmental Analytical Chemistry
Bioorganic & Medicinal Chemistry Letters
International Journal of Physical Sciences
International Journal of Environmental Research
Chemical Engineering Communications
Chinese Journal of Chemistry
化学学报
有机化学
结构化学
化工学报
物理化学学报
石油化工
2004年来SCI/EI收录论文（*通讯作者）
2012年
99. Xuesheng Zhang, Fu Liu, Binyuan Chen, Ying Li, and Zunyao Wang*. Acute and subacute oral toxicity of polychlorinated diphenyl sulfides in mice: Determining LD50 and assessing the status of hepatic oxidative stress. Environmental Toxicology and Chemistry, 2012, 31(7): 1485–1493.
98. Jiaqi Shi, Xuesheng Zhang, Ruijuan Qu, Ying Xu, Zunyao Wang*. Synthesis and QSPR study on environment-related properties of polychlorinated diphenyl sulfides (PCDPSs). Chemosphere, 2012, 88: 844–854.
97. Ying Li, Mei Li, Jiaqi Shi, Xi Yang, Zunyao Wang*. Hepatic antioxidative responses to PCDPSs and estimated short-term biotoxicity in freshwater fish. Aquatic Toxicology, 2012, 120– 121: 90– 98.
96. Ruijuan Qu, Qi Zhang, Xuesheng Zhang, Zunyao Wang*. A comprehensive study on IR spectra of 2-hydroxyxanthone.Spectroscopy Letters, 2012, 45:240–245.
95. Jia-Qi Shi, Rui-juan Qu, Alison Flamm, Hong-Xia Liu, Ying Xu, Wang ZY*. Environment-Related Properties of Polyhydroxylated Dibenzo-p-dioxins. Science of the Total Environment, 2012, 414: 404–416.
94. J.-Q. Shi, F.-Y. Wang, Alison Flamm, Wang ZY*, X. Yang. Determination of toxicity and n-octanol/water partition coefficients and QSAR study for substituted thiophenols. Ecotoxicology and Environmental Safety, 2012, 78:134–141.
93. Ruijuan Qu, Hongxia Liu, Qi Zhang, Alison Flamm, Xi Yang, Wang ZY*. The effect of hydroxyl groups on the stability and thermodynamic properties of polyhydroxylated xanthones as calculated by density functional theory. Thermochimica Acta, 2012, 527: 99– 111.
2011年
92. DAI Yong, SHI Jia-Qi, ZHENG Qing, Wang ZY*. Thermodynamic Properties and Relative Stability of Polyhydroxylated Dibenzo-pdioxins Calculated by Density Functional Theory. Chinese Journal of Structural Chemistry, 2011, 30(3): 354-361.
91. Ruijuan Qu, Xuesheng Zhang, Qi Zhang, Xi Yang, Wang ZY*. Experimental and theoretical study on IR and NMR spectra of several tetrachlorinated diphenyl sulfides. Spectrochimica Acta A, 2011, 81: 261– 269.
90. Jiaqi Shi, Hongxia Liu, Li Sun, Haifeng Hou, Ying Xu, Wang ZY*. Theoretical study on hydrophilicity and thermodynamic properties of polyfluorinated dibenzofurans. Chemosphere, 2011, 84: 296–304.
89. Jia Q. Shi, Hong X. Liu, Ying Xu, Hui Liu, Alison Flamm, Wang ZY*. DFT Calculation on Polychlorinated Phenarsazines: Their Gas Phase Thermodynamic Functions and the Implications of Cl Substituted Position. The Canadian Journal of Chemical Engineering, 2011, 89: 442-452.
88. Hou, Haifeng Chen, Binyuan Zhang, Xuesheng Wang ZY*. Comparative Studies on Some Properties of Polyfluorinated, Polychlorinated and Polybrominated Dibenzo-p-dioxins. Acta Chimica Sinica, 2011, 69(6): 617-626.
87. QU Rui-Juan SHI Jia-Qi CHENG Run-Qiu, YANG Xi Wang ZY*. DFT Study on Some Properties of Polybrominated Phenoxathiin 10-Oxides. Chinese Journal of Structural Chemistry, 2011, 30(10): 1501~1508.
86. Zhang, Xuesheng Shi, Jiaqi Sun, Li Wang ZY*. Palladium-Catalyzed Carbon-Sulfur Bond Formation to Synthesize Polychlorinated Diphenyl Sulfides. Chinese Journal of Organic Chemistry, 2011, 31(7): 1107-1113.
2010年
85. Yang X, Liu H , Hou HF, Flamm A , Zhang XS, Wang ZY*. Studies of thermodynamic properties and relative stability of a series of polyfluorinated dibenzo-p-dioxins by density functional theory. Journal of Hazardous Materials, 2010, 181(1-3): 969-974.
84. Ping Sun, Guo Y. Yang, Hong X. Liu, and Zun Y. Wang*. DFT Calculation on 76 Polybromophenazines: Their Thermodynamic Function and Stability (vol 54, pg 2404, 2009). Journal of Chemical and Engineering Data, 2010, 55(6): 2358-2360.
83. Yang WH , Wang ZY , Liu HL, Yu HX. Exploring the binding features of polybrominated diphenyl ethers as estrogen receptor antagonists: docking studies. SAR and QSAR in Environmental Research, 2010, 21(3-4):351-367.
82. Wang C, Liu HX , Hang ZY, Wang ZY*. Density Functional Theory Calculation on Polychlorinated Anthraquinones: Their Gas Phase Thermodynamic Function and Implication of the Cl Substituted Position. Journal of Chemical and Engineering Data, 2010, 55(3): 1077-1086.
81. Wu Y, Wang FY , Yu HX, Wang ZY* , Wang LS. 3D-QSAR Study on the Inhibitory Activity of Flavonoids on PIM-1 Kinase.Chinese Journal of Structural Chemistry, 2010, 29(8):1147-1154.
80. Cao ST, Wang X , Liu HX, Yang GY, Wang ZY*. Determination of the Toxicities of 16 Halogenated Benzenes to Photobacterium Phosphoreum and 2D-and 3D-QSAR Studies. Chinese Journal of Structural Chemistry, 2010, 29(7): 1007-1014.
79. Liu HL, Chen JT , Wang FY, Wang ZY*, Wang LS. Theoretical Study on the Thermodynamic Properties and Stability of Polybrominated Diphenyl Sulfide Catena. Acta Chimica Sinica, 2010, 68(6):540-550.
78. Xu S , Liu H, Liu HX, Yang GY , Wang ZY*. DFT Study on the Thermodynamic Properties of Poly-bromine Carbazole.Chinese Journal of Structural Chemistry, 2010, 29(4):535-542.
77. Chen YJ, Wang ZY , Mao LA, Gao SX. QSBR Study on the Biodegradation Rate Constant of Chloro-phenol Compounds.Chinese Journal of Structural Chemistry, 2010, 29(6):895-899.
76. Liu H , Tan J, Yu HX, Liu HX, Wang LS, Wang ZY*. Determination of the Apparent Reaction Rate Constants for Ozone Degradation of Substituted Phenols and QSPR/QSAR Analysis. International Journal of Environmental Research, 2010, 4(3):507-512.
75. Chen JT , Liu H , Alison F, Cheng WM, Wang ZY*. Gas Phase Thermodynamic Properties of Polychlorinated Xanthones Predicted with DFT Method and Cl Substituted Position. Chinese Journal of Chemical Engineering, 2010, 18(3):462-471.
74. Shan G , Li XJ, Wang ZY*, Yang GY. Studies of Thermodynamic Properties and Relative Stability of Polybrominated Xanthones by Density Functional Theory. Chinese Journal of Structural Chemistry, 2010, 29(2):225-232.
2009年
73. Liu HX, Yang GY , Wang ZY*, Wang LS. Study of Stability and Thermodynamic Properties for Polychlorinated Dihydrophezines by Density Functional Theory. Canadian Journal of Chemical Engineering, 2009, 87(4):572-578.
72. Li YF, Wang ZY, Ju XH, Fan XW. Computational study of substituted 2,2 '-bi-1H-imidazole as high energetic materials.Journal of Molecular Structure-Theochem, 2009, 907(1-3): 29-34.
71. Ju XH, Wang ZY. Theoretical Study on Thermodynamic and Detonation Properties of Polynitrocubanes, Propellants Explosives Pyrotechnics, 2009, 34(2):106-109.
70. Wei XY, Gao SM , Liu H , Wang ZY* , Wang H, Wang LS. Comparative Study on Thermodynamic Properties and Stabilities of Polychloro-phenazines and Polychlorinated Dibenzo-p-dioxin. Chinese Journal of Structural Chemistry, 2009, 28(4): 397-404.
69. Liu H , Sun P, Chen JT, Wang ZY.QSPR/QSAR Study on Solubility and Acute Toxicity to Photobacterium Phosphoreum of Substituted Anilines. Progress In Environmental Science And Technology, 2009, II,(A,B):289-292.
68. Li JY, Liu HX, Yu HX, Wang ZY*, Wang LS. Thermodynamic Properties for Polybrominated Dibenzothiophenes by Density Functional Theory. Chinese Journal of Chemical Engineering, 2009, 17(6): 999-1008.
67. Wang, Chen Fang, Zheyu Wang, Zunyao* Wang, Fuyang. Density Functional Theory Study on the Thermodynamic Properties of Polybrominated Diphenylamines. Acta Chimica Sinica, 2009, 67(20): 2319-2328.
66. Ju XH, Wang ZY, Theoretical Study of 2,4,6-Tris(3',5'-Diamino-2',4',6'- Trinitro- phenylamino)- 1,3,5- Triazine, Journal of Energetic Materials, 2009, 27(1):51-62.
65. Ju XH, Wang ZY. Prediction of Caged Polyaza Polynitroamine (Tetracyclo-HMX) as Energetic Compound, Journal of Energetic Materials, 2009, 27(2):133-143.
64. Li YF , Fan XW, Wang ZY, Ju XH. A density functional study of substituted pyrazole derivatives. Journal of Molecular Structure-Theochem, 2009, 896(1-3):96-102.
63. Ju XH, Wang ZY. Theoretical Study on Thermodynamic and Detonation Properties of Polynitrocubanes. Propellants Explosives Pyrotechnics, 2009, 34(2):106-109.
62. Ping Sun, Guo Y. Yang, Hong X. Liu, and Zun Y. Wang*. DFT Calculation on 76 Polybromophenazines: Their Thermodynamic Function and Stability. Journal of Chemical Engnneering Data, 2009, 54(9):2404-2410.
61. YOU Xiao-Jun, LIU Hui,YANG Guo-Ying, WANG Zun-Yao*. Determination and QSAR Study on the Toxicity of Substituted Phenol against Qinghaiensis sp (Q67). Chinese Journal of Structural Chemistry, 2009, 28(10): 1311-1316.
60. Li XJ , Shan G , Liu H , Wang ZY*. Determination of lgKow and QSPR Study on Some Fluorobenzene Derivatives. Chinese Journal of Structural Chemistry, 2009, 28(10): 1236~1241.
59. Hong X. Liu, Guo Y. Yang, Zun Y. Wang*, Lian S. Wang. Study of stability and thermodynamic properties for polychlorinated dihydrophezines by density functional theory. Canadian Journal of Chemical Engineering, 2009, 87(4): 572 – 578.
58. HaidongWang, Hui Liu, Cuicui Li, ZunyaoWang∗, Guoying Yang. DFT calculation on PBPXs: Their gas phase thermodynamic function and implication of Br substituted position. Thermochimica Acta, 2009, 487(1-2):49-53.
57. WEI Xiao-Yan,GAO Su-Mei, LIU Hui, WANG Zun-Yao*, WANG Hui, WANG Lian-Sheng. Comparative Study on Thermodynamic Properties and Stabilities of Polychlorophenazines and Polychlorinated Dibenzo-p-dioxin. Chinese Journal of Structural Chemistry, 2009, 28(4):397-404.
2008年
56.Wang ZunYao *, Zeng Xiao Lan, Zhai Zhi-Cai. Prediction of supercooled liquid vapor pressures and n-octanol/air partition coefficients for polybrominated diphenyl ethers by means of molecular descriptors from DFT method, Science Total Environment, 2008, 389: 296-305.
55.Wei, Xiaoyan, Liu, Hui, Wang,ZunYao*, Zhu, Jinji. Computational note on thermodynamic function of Polychlorinated Phenoxathiins (PCPTs), Journal of Molecular Structure-Theochem, 2008: 126-127.
54.Zhu HW , Jiang JL , Wang,ZunYao*, Wang LS , Yu HX. DFT study on the structural parameters and thermodynamic properties of polychlorinated diphenylsulfides, Acta Chimica Sinica, 2008,66(10):1139-1150.
53.Qiu J , Liu H , Wang ZY* , Wang LS , Yu HX. DFT Study on the thermodynamic properties of Polychloridized Phenoxazines,Acta Chimica Sinica. 2008,66(24): 2659-2668.
52.Xie, Y. J., Liu, H., Liu, H. , Zhai, Z. C. Wang,ZunYao*,.Determination of solubilities and n-Octanol/Water partition coefficients and QSPR study for substituted phenols Bulletin of Environmental Contamination And Toxicology, 2008, 80(4): 319-323.
51.Xie Ya-Jie, Liu Hong-Xia, Wang,ZunYao*, Zhu Li-Dan, Prediction of aqueous solubility for 209 polychlorinated diphenylethers from molecular structural parameters by DFT method. Chinese Journal of Structural Chemistry, 2008,27(4):481-490.
50.Wang LS, Liu H, Wang,ZunYao*. Thermodynamic properties of polybrominated thianthrenes by density functional theory,Journal of Chemical Industry and Engineering(China), 2008, 59（6）：1341-1347.
49.Ju XH , Wang ZY , Qiu L. Theoretical Study of Heterocyclic Nitro Compounds for Use as Novel Explosives and Propellants,Journal of The Chinese Chemical Society, 2008,55(6): 1272-1276.
48.Uu, Hongxia, Zhao, Huiming, Wang,ZunYao*, Ju, Xuehai. Computational note on thermodynamic functi on of polybrominated biphenyls (PBBs). Journal of Molecular Structure-Theochem, 2008,854(1-3):111-112.
47.Liu H , Sun P , Liu HX , Wang ZY* , Wang LS. Studies of Structural and Thermodynamic Properties for Polychlorinated Thianthrenes by Density Functional Theory, Chinese Journal of Structural Chemistry. 2008,27(10):1255-1260.
2007年
46.Ge Z G, Liu H X, Zeng X L, Wang,ZunYao*,Quantitative structure-property relationships for predicting subcooled liquid vapor pressure (PL) of 209 polychlorinated diphenyl ethers (PCDEs) by DFT and the position of Cl substitution (PCS) methods.Atmospheric Environment, 2007,41: 3590-3603.
45.ShuDa Chen, XiaoLan Zeng, Wang,ZunYao* ,QSPR modeling of n-octanol/water partition coefficients and water solubility of PCDEs by the method of Cl substitution position. Science Total Environment,2007,382: 59-69.
44.GuoYing Yang, Jing Yu, Wang,ZunYao*, XiaoLan Zeng, XueHai Ju. QSPR Study on the Aqueous Solubility (-lgSw) and n-Octanol/Water Partition Coefficients (lgKow) of Polychlorinated Dibenzo-p-dioxins. QSAR & Comb. Sci. 2007,26(3): 352-357.
43.Chen ShuDa, Liu HongXia, Wang,ZunYao*.Study of quantitative structure-retention relationship (QSRR) of gas chromatography for polychlorinated dibenzothiophenes on non-polar columns. QSAR & Comb. Sci. 2007,26(8): 889 – 896.
42.Chen ShuDa, Zeng XiaoLan, Wang,ZunYao*.Study of structural and thermodynamic properties for polychlorinated dibenzothiophenes(PCDTs) by density functional theory(DFT). Journal of Chemical Engnneering Data, 2007,52(4): 1195-1202.
41.DAI Yong JIANG Jian-Lin, Wang,ZunYao*, XUE Qun. Experimental and QSPR Studies on n-Octanol/water Partition Coefficient (lgKow) of Substituted Aniline, Chinese Journal of Structural Chemistry, 2007, 26(12): 1449-1454.
40.XIE Ya-Jie ZHAO Hui-Ming Wang,ZunYao*, ZHANG Ya-Rong. DFT and Position of Cl Substitution (PCS) Methods Studies on n-Octanol/waterPartition Coefficients (lgKow) and Aqueous Solubility(–lgSw) of All PCDD Congeners. Chinese Journal of Structural Chemistry, 2007,26(12): 1409-1418.
39.WEI Xiao-Yan ,GE Zhi-Gang, Wang,ZunYao* XU Jiao. Estimation of Aqueous Solubility (–lgSw) of All Polychlorinated Biphenyl (PCB) Congeners by Density Functional Theory and Position of Cl Substitution (NPCS) Method. Chinese Journal of Structural Chemistry, 2007,26(5): 519-528.
38.QIU Jing, Zheng Qing, Wang ZunYao*. DFT Study on Dissolvability-structure Relationship of Halogeno-benzene. Chinese Journal of Structural Chemistry. 2007,26(5): 555-561.
37.Hui-Ming, Wei Xiao-Yan, Wang ZunYao. DFT investigation on heats of formation and group interactions of polyisocyanoadamantanes with respect to isocyano substituents. Journal of Molecular Structure-Theochem, 2007,817: 5–10.
36.Ju XueHai, Wang ZunYao,Yan XiuFen, Xiao, HeMing. Density functional theory studies on dioxygen difluoride and other fluorine/oxygen binary compounds: Availability and shortcoming. Journal of Molecular Structure-Theochem, 2007,804 (1-3): 95-100.
35.Liu HongXia, Wang ZunYao*, Zhai ZhiCai, Liu HongYan, Wang LianSheng. Studies of n-Octanol/water Partition Coefficients (lgKow) for Organophosphate Compounds by Density Functional Theory, Chinese Journal of Structural Chemistry,2007,26(3): 367-373.
34.Zeng XiaoLan, Wang ZunYao*, Zhai ZhiCai. QSPR Study on Octanol/water Partition Coefficient (lgKow) of Substituted Naphthalin Compounds, Chinese Journal of Structural Chemistry, 2007,26(3): 281-286.
33.Ju XueHai, Wang ZunYao*, Xiao HeMing. DFT Study of the Group Interactions in 1,3,5-Triamino- 2,4,6-trinitrobenzene and 1,3,5-Triamino-2,4,6-tridifluoroaminobenzene. Journal of Chinese Chemical Society, 2007, 54: 313-316.
2006年
32.Yuan L X, Yu J, Wang ZunYao*,, Liu H X, Ju X H. Thermodynamic property and relative stability of 76 polybrominated naphthalene by density functional theory, Journal of Chemical Engnneering Data. 2006, 51 (6): 2032~2037.
31.Yang G Y, Zhang X C, Wang ZunYao*, Liu H X, Ju X H. Estimation of the aqueous solubility (–lgSw) of all polychlorinated dibenzo-furans (PCDF) and polychlorinated dibenzo-p-dioxins (PCDD) congeners by density functional theory, Journal of Molecular Structure –THEOCHEM, 2006, 766: 25~33.
30.Yang G Y, Yu J, Wang ZunYao*,, Liu H X. Estimation of n-octanol/water partition coefficients (lgKow) and the aqueous solubility (–lgSw) of all PCDF congeners by DFT, Chinese Journal of Structural Chemistry. 2006,25 (9): 1134~1140.
29.Zhang X C, Yu J, Wang ZunYao*,, Liu H X. QSPR studies on lgKow and lgKoc of fluorobenzenes and property parameters based on HF and DFT calculations, Chinese Journal of Structural Chemistry. 2006,25(7): 823~829.
28.Yu Qing,, Wang ZunYao*,Zheng Xiao Lang. Study on the Thermodynamic Properties and Stability of Series of Polybrominated Dibenzo-furans by Density Functional Theory. Acta Chimica Sinica, 2006, 64(19): 1961-1968.
27.Yu, Jing, Zhang, Xingchuan, Wang ZunYao*, Ju, Xuehai. Computational note on thermodynamic function of polybrominated dibenzo-p-dioxins (PBDDs). Journal of Molecular Structure-Theochem. 2006, 767 (1-3): 1-2.
26.Yang GY, Yuan LX, Sun DS, Wang ZunYao*, Jiang T. Theoretical and experimental studies on the reaction mechanism of Cl2+I2=2ICl, Chinese Journal of Structural Chemistry, 2006,25 (8): 985-99.
25.Han XY, Wang ZunYao, Zhai ZC, Wang LS. Estimation of n-octanol/water partition coefficients (Kow) of all PCB congeners by ab initio and a Cl substitution position method. QSAR & Comb. Sci. 2006,25 (4): 333-341.
23.Zhao HM, Yuan LX, Yang GY, Sun DS, Wang ZunYao*. Studies on the reaction mechanism of Br2+I2=2IBr. Chinese Journal of Structural Chemistry, 2006, 25 (10): 1280-1286.
23.Yuan LX, Yang GY, Sun DS, Wang ZunYao*, Chi QQ. Theoretical and experimental study on the reaction mechanism of Br2+Cl2=2BrCl. Acta Physico- Chimica Sinica, 2006, 22 (10): 1191-1195.
22.Zhai Z.C, Wang ZunYao, Chen, S,D. Quantitative structure-retention relationship for gaschromatography of polychlorinated naphthalenes by abinitio quantummechanical calculations and a Cl substitution position method, QSAR & Comb. Sci. 2006,25 (1): 7-14.
21.Zhao H.M, Zhang X.C, Yu J, Wang ZunYao*.Quantum chemistry investigation into the distribution properties of 2-formamido-phenylacrylates in noctano/water system, Chinese Journal of Structural Chemistry, 2006,25 (3): 265-270.
20.Wang ZunYao, Han XY, Zhai ZC. QSPR to aqueous solubility (-IgSw) of alkyl(1-phenylsulfonyl) cycloalkane-carboxylates using MLSER model and ab initio, Chemosphere, 2006,62(3): 349-356.
2005年
19.Zhou W, Zhai ZC, Wang ZunYao, Wang LS. Estimation of n-octanol/water partition coefficients (Kow) of all PCB congeners by density functional theory, Journal of Molecular Structure-Theochem, 2005,755(1-3): 137-145.
18.Wang ZunYao, Zhai ZC, Wang LS. QSPR modeling of adsorption coefficient Koc of alkyl (1-phenylsulfonyl) cycloalkane-carboxylates on soil and sediments using MLSER model and ab initio, Journal of Molecular Structure-Theochem, 2005,732(1-3): 79-85.
17.Wang ZunYao, Zhai ZC, Wang LS. Prediction of gas phase thermodynamic properties of polychlorinated dibenzo-furans by DFT. Journal of Molecular Structure-Theochem, 2005, 725(1-3): 55-62.
16.Zhai ZC, Wang ZunYao, Wang LS. Quantitative structure-property relationship study of GC retention indices for PCDFs by DFT and relative position of chlorine substitution, Journal of Molecular Structure-Theochem. 2005, 724(1-3): 115-124.
15.Zheng Q, Wang ZunYao*, Sun L, Yu B. Correlation between chromatograph capacity factors and structural parameters of indole derivatives, Chinese Journal of Structural Chemistry, 2005, 24(12): 1381-1386.
14.Sun D.S, Wang ZunYao*, Yang C.S. Theoretical study on the reaction mechanism of F2+2HBr=2HF+Br2, Chinese Journal of Structural Chemistry, 2005, 24 (11): 1328-1333.
13.Dai Y, Wang ZunYao*, Qiao X, Yang CS. Correlation of quantitative structure and inhibition phytotoxicity for aromatic compounds using ab initio method, Chinese Journal of Structural Chemistry, 2005,24(9):1054-1060.
12.Liu H.Y, Wang ZunYao*, Liu S S. Theoretical Study on the Reaction Mechanism of Cl2+2HI=2HCl+I2, Acta Physico- Chimica Sinica, 200524 (9): 1054-1060.
11.Wang ZunYao*, Han XY, Wang LS. Quantitative correlation of chromatographic retention and acute toxicity for alkyl(1-phenylsulfonyl) cycloalka necarboxylates and their structural parameters by DFT, Chinese Journal of Structural Chemistry, 2005, 24 (7): 851-857.
10.Zhai Z.C, Wang ZunYao. Computational study on the relative stability and formation distribution of 76 polychlorinated naphthalene by density functional theory ,Journal of Molecular Structure-Theochem, 2005, 724(1-3): 221-227.
9.Wang ZunYao*,Han XY, ZhaiZC, Wang LS. Study on the Thermodynamic Property and Relative Stability of a Series of Polychlorinated Biphenyls by Density Functional Theory, Acta Chimica Sinica, 2005, 63 (11): 964-972.
8.Wang ZunYao, Zhai ZC, Wang LS. Quantitative structure-activity relationship of toxicity of alkyl(1-phenylsulfonyl) cycloalkane-carboxylates using MLSER model and ab initio, QSAR & Comb. Sci. 2005,24 (2): 211-217.
7.Zhai ZC, Wang ZunYao, ChenXH, wang LS. DFT calculation on 204 polychlorinated biphenyls: Their thermodynamic function and implication of Cl substitute position, Journal of Molecular Structure-Theochem, 2005, 714(2-3) : 123-131.
6.Han XY, Wang ZunYao*, Yang CS. Quantitative correlation of the acute toxicity of phenylthio-carboxylates with their structural and thermodynamic parameters by DFT calculate, Chinese Journal of Structural Chemistry, 2005, 24 (2): 145-150.
2004年
5.Han XY, Wang ZunYao*, Wang LS, Yang CS, Yu B. Theoretical Study on the Reaction Mechanism of F2+2HI=2HF+I2, Acta Physico- Chimica Sinica, 2004, 20(11): 1364-1368.
4.Wang ZunYao*, Han XY, Wang LS, Zhai Z.C. Relationship between toxicity and molecular volume of dioxins, organic phosphorous compounds and n-alkanols, Chinese Science Bulletin, 2004,49 (14): 1437-1441.
3.Watanabe T, Wang ZunYao, Takahashi O, Morihashi K. Calculation of systematic set of bond dissociation enthalpies of polyhalogenated benzenes, Journal of Molecular Structure-Theochem, 2004,682(1-3): 63-72.
2.Zhai ZC, Bai YS, Wang ZunYao*,, Wang LS. Theoretical Study on the Reaction Mechanism of Br2+2HI=2HBr+I2, Acta Physico- Chimica Sinica, 2004,20 (4): 400-404.
1.Wang ZunYao, Zhai ZC, Wang LS, Chen J.L, Kikuchi O. Prediction of gas phase thermodynamic function of polychlorinated dibenzo-p-dioxins using DFT. Journal of Molecular Structure-Theochem, 2004, 672 (1-3): 97-104.
