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刘靖尧教授

    女，博士，教授，博士生导师。1991年毕业于吉林大学物理系，获学士学位，1991－1997就读吉林大学理化所，先后获硕士和理学博士学位。曾于2004年至2006年，在美国密歇根大学大气海洋空间科学系作访问研究。自1995年以来一直在吉林大学理论化学研究所、理论化学计算国家重点实验室任教。主要从事量子化学基础理论、计算和分子反应动力学方面的研究工作。发展了孪函数多组态自洽场理论方法，并编制了以这套基矢为基础的多组态自洽场计算程序，可将之推广于基态及激发态的研究中。近年来围绕与环境污染相关的典型化学反应微观机理和动力学性质进行了深入系统的理论计算研究，揭示了一些大气中瞬变物种所参与的化学反应的微观机理及动力学演化规律，探索控制重要反应通道的方法，为治理和预防大气污染提供可靠的理论依据。围绕以上研究方向，现已在国际著名学术刊物上发表学术论文80余篇，全部为SCI收录刊物。

主持国家自然科学基金青年基金一项，并于2007年入选“教育部新世纪优秀人才支持计划”；作为主要研究者，先后参加并完成了国家自然科学基金九五重大项目子课题、国家自然科学基金项目重点项目、高等学校骨干教师资助计划等7项国家和教育部科研项目。2003年《几类重要化学微观过程及反应控制理论研究》科研成果获吉林省科学技术进步一等奖（第二获奖人）。

现主要研究方向包括： 1. 环境化学和大气化学中基元反应机理和速率常数的研究；2. 复杂化学反应机理的研究及产物分支比的预测；3. 一些重要光化学反应的理论研究。

email：ljy121@jlu.edu.cn

代表性成果论文目录：

1.        Ying Wang, Jing-yao Liu, Lei Yang, Xiao-lei Zhao, Yue-meng Ji, Ze-sheng Li, Theoretical studies and rate constant calculations of the reactions C2F5CHO with OH radicals and Cl atoms, J. Mol. Struct. (THEOCHEM) 2007, 820, 26-34

2.        Ying Wang, Jing-yao Liu, Ze-sheng Li, Ab Initio Direct Dynamics Studies on the Reactions of Chlorine Atom with CH3-nFnCH2OH (n=1-3), J. Comput. Chem. 2007, 28, 2517-2530

3.        Yue-meng Ji, Ze-sheng Li, Jing-yao Liu, On the kinetic mechanism of reactions of hydroxyl radical with CHF2CH3-nFn (n=1-3), Theor. Chem. ACC., 2007, 118, 315-323

4.        Ying Wang, Jing-yao Liu, Lei Yang, Xiao-lei Zhao, Yue-meng Ji, Ze-sheng Li, Direct Dynamics Studies on Hydrogen Abstraction Reactions of CH3CHFCH3 and CH3CH2CH2F with OH Radicals, J. phys. Chem. A 2007, 111, 7761-7770

5.        Hui Zhang, Gui-ling Zhang, Jing-yao Liu, Miao Sun, Bo Liu, Ze-sheng Li, Theoretical studies on the reactions Cl + CH3COCCl2X (X= F, Cl, Br), Chem. Phys. Lett. 2007, 442, 187-193

6.        Ying Wang, Jing-yao Liu, Ze-sheng Li, Direct dynamics study on hydrogen abstraction reaction of CF3CHOHCF3 with OH radical, Chem. Phys. 2007, 335, 28-36

7.        Xiao-lei Zhao, Yue-meng Ji, Ze-sheng Li, Ying Wang, Jing-yao Liu, On the kinetic mechanism of CHF2CHF2 and CHF2CF3 with X atoms (X=F, Cl) reactions, J. Mol. Struct. (THEOCHEM) 2007, 808, 17-24

8.        Jia-xu Zhang, Ze-sheng Li, Jing-yao Liu, Radical-molecule reaction CH2Cl + NO2: a mechanistic study, Theor. Chem. Acc. 2007, 117, 579-586

9.        Xiao-lei Zhao, Jia-xu Zhang, Jing-yao Liu, Xiao-tian Li, Ze-sheng Li, Theoretical study on the mechanism of the C2H + O reaction, Chem. Phys. Lett. 2007, 436, 41-46

10.    Lei Yang, Hong-qing He, Yue-meng Ji, Jing-yao Liu, Ze-sheng Li, Direct Ab Initio Dynamics Calculations of the Rate Constants for the Reaction of CHF2CF2OCH3 with Cl, Int. J. Chem. Kinet. 2007, 39, 221-230

11.    Yue-meng Ji, Xiao-lei Zhao, Ze-sheng Li, Jing-yao Liu, Kinetic Mechanism of the Hydrogen Abstraction Reactions of the Chlorine Atoms with CH3CF2Cl and CH3CFCl2: A Dual Level Direct Dynamics Study, J. Comput. Chem. 2007, 28, 975-983

12.    Ying Wang, Jing-yao Liu, Ze-sheng Li, Li Wang, Chia-chung Sun, Theoretical Study and Rate Constant Calculation for Reaction of CF3CH2OH with OH, J. Comput. Chem. 2007, 28, 802-810

13.    Lei Yang, Jing-yao Liu, Li Wang, Hong-qing He, Ying Wang, Ze-sheng Li, Theoretical Study of the Reactions CF3CH2OCHF2 + OH/Cl and its Product Radicals and Parent Ether (CH3CH2OCH3) with OH, J. Comput. Chem., (accepted)

14.    Yue-meng Ji, Xiao-lei Zhao, Jing-yao Liu, Ying Wang, Ze-sheng Li, Theoretical Dynamic Studies on the Reactions of CH3C(O)CH3-nCln (n = 0-3) with the Chlorine Atom, J. Comput. Chem. (accepted)

15.    Ying Wang, Jing-Yao Liu, Ze-Sheng Li, Li Wang, Jia-Yan Wu, and Chia-Chung Sun “Direct Dynamics Study on Hydrogen Abstraction Reaction of CF3CF2CH2OH with OH Radical” J. Phys. Chem. A. 2006, 110, 5853.

16.    Ying Wang, Jing-Yao Liu, Ze-Sheng Li, Li Wang, Jia-Yan Wu, and Chia-Chung Sun “Theoretical studies on dynamics and thermochemistry of the reactions CHClFCHO, CHF2CHO and CClF2CHO with the Cl atom” Chem. Phys. 2006, 324, 609.

17.    Yue-meng Ji, Li Wang, Ze-sheng Li, Jing-yao Liu, Chia-chung Sun, Theoretical dynamic studies on the reaction of CH3C(O)CH3-n with the hydroxyl radical and the chlorine atom, Chem.Phys.Chem. 2006, 7, 1741-1749.

18.    Hui Zhang, B Liu, Li Wang, XY Yu, Ze-sheng Li, Jing-yao Liu, Chia-Chung Sun, Theoretical study on the reaction Br+CH2BrCl, Chem. Phys. 2006, 325 (2): 531-537.

19.    Hui Zhang, Jia-yan Wu, Ze-sheng Li, Jing-yao Liu, Chia-chung Sun, Theoretical study on the Cl+CH3S(O)CH3 reaction, Chem. Phys. 2006, 324 (2-3): 291-297.

20.    Yue-meng Ji, Jia-yan Wu, Jing-yao Liu, Ze-sheng Li, Chia-Chung Sun, Theoretical study and rate constants calculation for the ClCH2OH+Clreaction, Chem. Phys. Lett. 2006, 417 (4-6): 345-350.

21.    Hong-qing He, Jing-yao Liu, Ze-sheng Li, Chia-chung Sun, Theoretical study for the reaction of C2H5Cl/C2D5Cl with Cl atom, Journal of Molecular Structure: THEOCHEM. 2006, 763, 59-66.

22.    Jia-xu Zhang, Ze-sheng Li, Jing-yao Liu, and Chia-chung Sun, Theoretical mechanistic study on the radical-molecule reaction of Ketenyl with nitrogen dioxide, J. Phys. Chem. A. 2006,110 (7), 2527-2534.

23.    Jia-xu Zhang, Ze-sheng Li, Jing-yao Liu, and Chia-chung Sun, Theoretical Study on the Mechanism of the CH2F + NO2 reaction, J. Comput. Chem. 2006, 27 (7), 894-905.

24.    Jia-xu Zhang, Ze-sheng Li, Jing-yao Liu, and Chia-chung Sun, Theoretical mechanistic study on the radical-molecule reaction of CHCl2/CCl3 with NO2, J. Comput. Chem. 2006, 27 (5), 661-671.

25.    Jia-xu Zhang, Ze-sheng Li, Jing-yao Liu, and Chia-chung Sun, Theoretical mechanistic study on the radical-molecule reaction of CH2OH with NO2, J. Phys. Chem. A. 2006, 110 (8), 2690-2697.

26.    Hui Zhang, Bo Liu, Li Wang, Ze-sheng Li, Jing-yao Liu, Xiao-yang Yu and Chia-chung Sun “Ab Initio Direct Dynamic Study on the Reaction Br atoms with CH3Br” Chem. Phys. Lett. 2006, 420, 12.

27.    Hong-qing He, Jing-yao Liu, Ze-sheng Li, Chia-chung Sun, Direct ab Initio Dynamics Calculation of the Reaction Rates of CH3OCl with OH, Journal of Physical Chemical A. 2005, 109, 3235-3240.

28.    Hong-qing He, Jing-yao Liu, Ze-sheng Li, Chia-chung Sun, Theoretical study for the reaction of CH3OCl with Cl atom, Journal of Computational Chemistry. 2005, 26, 642-650.

29.    Jia-xu Zhang, Jing-yao Liu, Ze-sheng Li, and Chia-chung Sun, Theoretical study on the reaction mechanism of the methyl radical with nitrogen oxides, J. Comput. Chem. 2005, 26 (8), 807-817.

30.    Jia-xu Zhang, Jing-yao Liu, Ze-sheng Li, and Chia-chung Sun, Theoretical study on reaction mechanism of the ketenylidene radical with nitrogen dioxide, J. Phys. Chem. A. 2005, 109 (29), 6503-6508.

31.    Jia-xu Zhang, Ze-sheng Li, Jing-yao Liu, and Chia-chung Sun, Theoretical Study on Reaction Mechanism of the Cyanogen Radical with Nitrogen Dioxide, J. Phys. Chem. A. 2005, 109 (45), 10307-10313.

32.    Li Wang, Jing-yao Liu, Ze-sheng Li, and Chia-chung Sun “Direct Dynamics Studies on the hydrogen abstraction reactions of F atom with CH3X (X=F, Cl, and Br)” J. Chem. Theory. Comput. 2005, 1, 201.

33.    Li Wang, Jing-yao Liu, Ze-sheng Li, and Chia-chung Sun “Theoretical study and rate constant calculation for the reactions of SH (SD) with Cl2, Br2, and BrCl” J. Comput. Chem. 2005, 26, 184.

34.    Li Wang, Jing-yao Liu, Ze-sheng Li, and Chia-chung Sun “DFT and Ab Initio Dual-level Direct Dynamics studies on the reactions of F atom with HOCl and HOBr” J. Phys. Chem. A. 2005,40, 9123.

35.    Li Wang, Jing-yao Liu, Ze-sheng Li, and Chia-chung Sun “Ab initio and DFT theoretical studies and Rate Constants Calculation on the reactions O (3P) atoms with HOX (X=Cl, Br)” Chem. Phys. Lett. 2005, 411, 225.

36.    Li Wang, Jing-yao Liu, Ze-sheng Li, and Chia-chung Sun “Dual-level direct dynamics study on the reactions of SH (SD) With F2” Int. J. Chem. Kinet. 2005, 37, 710.

37.    Ying Wang, Jing-yao Liu, Ze-sheng Li, Jia-yan Wu, Li Wang, and Chia-chung Sun “Ab initio direct dynamics studies on the reactions of chlorine atom with CH3-nClnCHO (n=1-3)” Chem. Phys. 2005,314, 329.

38.    Bin Jing, Jing-yao Liu, Ze-sheng Li, Ying Wang, Li Wang, Hong-qing He, and Chia-chung Sun “Direct Dynamics Studies on the hydrogen abstraction reactions CF3O + CH4(CD4) → CF3OH(CF3OD) + CH3(CD3)” J. Mol. Struc-Theochem. 2005, 732, 225.

39.    Hui Zhang, Jing-yao Liu, Ze-sheng Li, Li Sheng, Jia-yan Wu and Chia-chung Sun, Ab initio direct dynamics studies on the reaction Br + SiH4, Chem. Phys. Lett. 2005, 405 (1-3): 240-245.

40.    Hui Zhang, Jia-Yan Wu, Ze-Sheng Li, Jing-Yao Liu, Li Sheng and Chia-Chung Sun, Dual-level direct dynamics studies on the reaction Cl + CHBr2Cl, J. Comput. Chem. 2005, 26 (13): 1421-1426.

41.    Hui Zhang, Ze-sheng Li, Jia-yan Wu, Jing-yao Liu, Li Sheng and Chia-chung Sun, Dual-level direct dynamics studies on the reactions of OH radicals with SiH3CH3 and SiH4, Chem. Phys. Lett. 2005, 409 (4-6): 355-361.

42.    Hui Zhang, Jia-yan Wu, Ze-sheng Li, Jing-yao Liu, Li Sheng, Chia-chung Sun, Theoretical studies on the reaction OH+CH3SiH2CH3, J. Mol. Struc. (Theochem) 2005, 728 (1-3): 25-29

43.    Li Wang, Jing-yao Liu, Ze-sheng Li, and Chia-chung Sun “Direct ab initio dynamics studies on the hydrogen-abstraction reactions of OH radicals with HOX (X = F, Cl, and Br)” J. Comput. Chem. 2004, 25, 558.

44.    Jia-xu Zhang, Jing-yao Liu, Ze-sheng Li, and Chia-chung Sun, Theoretical study on reaction mechanism of the fluoromethylene radical with nitrogen dioxide, J. Comput. Chem., 2004, 25 (15), 1888-1894

45.  Jia-xu Zhang, Jing-yao Liu, Ze-sheng Li, and Chia-chung Sun, Theoretical study on the mechanism of the 1CHCl + NO2 reaction, J. Comput. Chem., 2004, 25 (9), 1184-1190.

46.  Jia-yan Wu, Jing-yao Liu, Ze-sheng Li, and Chia-chung Sun, Theoretical study for the reactions of CF3OCHF2 with the hydroxyl radical and chlorine atom, ChemPhysChem, 2004, 5, 1336.

47.  Hui Zhang, Ze-sheng Li, Jing-yao Liu, Li Sheng and Chia-chung Sun, Ab initio direct dynamics studies of the hydrogen abstraction on the reaction of Cl with CHBrF2, J. Mol. Struct. (Theochem), 2004,673, 23.

48.  Bo Li, Jing-yao Liu, Ze-sheng Li, Jia-yan Wu, and Chia-chung Sun, Theoretical Studies on Dynamics and thermochemistry of the reactions CF3CHCl2 + Cl → CF3CCl2 + HCl and CF3CHFCl + Cl → CF3CFCl + HCl, J. Chem. Phys., 2004,120, 6019.

49.  Jing-yao Liu, Ze-sheng Li, Zhen-wen Dai, Gang Zhang, and Chia-chung Sun, Dual-level Direct Dynamics Studies for the Hydrogen Abstraction Reaction of 1,1-Difluoroethane with O(3P), Chem. Phys.,2004, 296, 43.

50.  Li Sheng, Ze-sheng Li, Jing-yao Liu, Jing-fa Xiao, Chia-chung Sun, Theoretical Study on the Rate Constants for the C2H5 + HBr → C2H6 + Br Reaction, J. Comput. Chem., 2004, 25, 423.

51.  Li Sheng, Ze-Sheng Li, Jing-yao Liu, Jing-Fa Xiao, and Chia-Chung Sun, Ab Initio Direct Dynamics Studies on the Reaction of H Atom with CH3CH2Cl, J. Comput. Chem., 2004, 25, 7.

52.  Zhi-Gang Wei, Xu-Ri Huang, Yan-Bo Sun, Jing-yao Liu, Chia-Chung Sun A theoretical study on the potential energy surface of the 3C2+NO2 reaction, J. Mol. Struct. (Theochem), 2004, 671, 133.

53.  Jia-yan Wu, Jing-yao Liu, Ze-sheng Li, Xu-ri Huang, Chia-chung Sun, Theoretical Study and Rate Constant Calculation for the F + CHFO Reaction,   Chem. Phys. Lett. 2003, 369(3-4), 504-512.

54.  Jing-Fa Xiao, Ze-Sheng Li, Jing-yao Liu, Li Sheng, and Chia-Chung Sun Theoretical Study of the Hydrogen-Abstraction Reactions for CH3CX3 + Cl CH2CX3 + HCl (X = Cl and F) J. Phys. Chem. A, 2003, 107(2), 267-271.

55.  Li Sheng, Ze-sheng Li, Jing-yao Liu, Jing-fa Xiao, Chia-chung Sun. Theoretical study of the hydrogen-abstraction reaction of CHnCl3-n + HBr with n=1,2, Chem. Phys., 2003, 286, 219-225

56.  Jing-yao Liu, Ze-sheng Li, Zhen-wen Dai, Xu-ri Huang, and Chia-chung Sun, Direct dynamics study of hydrogen abstraction using density functional theory CF3CHFCF3 + O(3P) à CF3CFCF3 + OH reaction, Chem. Phys.,2003, 286(2-3), 173-180.

57.  Jing-yao Liu, Ze-sheng Li, Zhen-wen Dai, Xu-ri Huang, and Chia-chung Sun, Direct ab initio Dynamics Study on the Hydrogen Abstraction Reaction of CH3CCl3 + OH → CH2CCl3 + H2O, J. Phys. Chem. A, 2003, 107, 6231.
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2006Jerry

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【老师/博士姓名】焦海军
【研究方向】事量子化学
【使用程序】DMOL,VASP,CASTEP,高斯
【所在单位】中国科学院山西煤炭化学研究所
【联系方式】
【单位&个人主页】http://www.sxicc.ac.cn/dispnews.asp?id=488
【简介】男， 1963年11月生，1985年毕业于山西师范大学化学系化学专业，获理学学士学位，1987年赴德国Erlangen-Nuremberg有机化学研究所留学，1992年获得理学硕士学位，1995年获得理学博士学位。毕业后在该所工作至2000年，随后赴法国国家科学研究中心固体材料研究所合作研究， 2001年返回德国，在Rostock大学工作。现为中国科学院山西煤炭化学研究所博士生导师。
焦海军博士多年来一直从事量子化学研究，在反应机理与过渡态、芳香性、过渡金属催化剂研究与新型材料设计方面有相当的积累，并与实验研究的最新结果密切结合，取得了一系列很有价值的研究成果，近年来在 J.Am.Chem.Soc.、Angew.Chem.Int.Ed. 等国际著名学术刊物发表论文140余篇。一、主要研究领域

采用量子化学方法研究有机反应机理、有机化合物芳香性、过渡金属化合物结构性能及新型材料的设计等。

二、主要代表著作

[01] CO2 Reforming of CH4 on Ni(111): A Density Functional Theory Calculation. Wang, S.-G.; Cao, D.-B.; Li, Y.-W.; Wang, J.; Jiao, H. J. Phys. Chem. B 2006, 110, 9976-9983.
[02] Hydroformylation and Isomerization of Allene and Propyne: A Density Functional Theory Study. Huo, C.-F.; Li, Y.-W.; Beller, M.; Jiao, H. Chem. Eur. J. 2005, 11, 889-902.
[03] Density Functional Theory Study of Hydrogen Adsorption on Fe5C2(001), Fe5C2(110), and Fe5C2(100). Cao, D.-B.; Zhang, F.-Q.; Li, Y.-W.; Wang, J.; Jiao, H. J. Phys. Chem. B 2005, 109, 833-844.
[04] Density Functional Theory Study of CO Adsorption on Molybdenum Sulfide. Zeng, T.; Wen, X.-D.; Wu, G.-S.; Li, Y.-W.; Jiao, H. J. Phys. Chem. B 2005, 109, 2846-2854.
[05] Theoretical ONIOM2 Study On Pyridine Adsorptions in the Channels and Intersection of ZSM-5. Yuan, S. P.; Shi, W.; Li, B.; Wang, J.; Jiao, H. Li, Y.-W. J. Phys. Chem. A 2005, 109, 2594-2601.
[06] Structures and Energies of Coadsorbed CO and H2 on Fe5C2(001), Fe5C2(110) and Fe5C2(100). Cao, D.-B.; Zhang, F.-Q.; Li, Y.-W.; Wang, J.; Jiao, H. J. Phys. Chem. B 2005, 109, 10922-10935.
[07] Surface Structure and Energetics of Hydrogen Adsorption on the Fe(111) Surface. Huo, C.-F.; Li, Y.-W.; Wang, J.; Jiao, H. J. Phys. Chem. B 2005, 109, 14160-14167.
[08] Surface Structure and Stability of MoSx Model Clusters. Wen, X.-D.; Zeng, T.; Li, Y.-W.; Wang, J.; Jiao, H. J. Phys. Chem. B 2005, 109, 18491-18499.
[09] Chemisorption of CO2 on Nickel Surfaces. Wang, S.-G.; Cao, D.-B.; Li, Y.-W.; Wang, J.; Jiao, H. J. Phys. Chem. B 2005, 109, 18956-18963.
[10] Switching End-on into Side-on C≡N Coordination: A Computational Approach. Huo, C.-F.; Zeng, T.; Li, Y.-W.; Beller, M.; Jiao, H. Organometallics 2005, 24, 6037-6042.
[11] Surface Structure and Energetics of Oxygen and CO Adsorption on α-Mo(0001). Ren, J.; Huo, C.-F.; Wang, J.; Li, Y.-W.; Jiao, H. Surf. Sci. 2005, 596, 212-221.
[12] Catalyzed Chemoselective Hydrogenation of Acrolein. Density Functional Studies. Huo, C.-F.; Li, Y.-W.; Beller, M.; Jiao, H. Organometallic 2004, 23, 2168-2178.
[13] Adsorptions of Ni8 Clusters on the Regular and Defect Sites of the MgO (001) Surface. Wang, S.-G.; Li, Y.-W.; Jiao, H.; Lu, J.-X.; He, M.-Y. J. Phys. Chem. B 2004, 108, 8359-8363.
[14] Density Functional Theory Study of CO Adsorption on Fe5C2(001), -(100), and -110) Surfaces. Cao, D.-B.; Zhang, F.-Q.; Li, Y.-W.; Jiao, H. J. Phys. Chem. B 2004, 108, 9094-9104.
[15] The Structure and Possible Catalytic Sites of Mo3S9 as A Model of Amorphous Molybdenum Trisulfide: A Computational Study. Jiao, H.; Li, Y.-W.; Delmon, B.; Halet, J.-F. J. Am. Chem. Soc. 2001, 123, 7334-7339.
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