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【老师/博士姓名】王宝山 【研究方向】理论与计算化学 【使用程序/方法】 【所在单位】武汉大学化学与分子科学学院 【联系方式】Email: wangb@chem.whu.edu.cn Tel： 027-68756347 Fax：027-68754067 【单位&个人主页】http://www.chem.whu.edu.cn/szdw_show.aspx?id=1433 【简介】基本简历及科研介绍 简历： 1990年至2000年获山东大学化学学士、硕士、博士。2000年至2003年在美国Brookhaven National Laboratory 和Argonne National Laboratory做博士后研究（Postdoctoral Research Associate）。2004年至今武汉大学化学与分子科学学院任教。已在理论和计算化学领域发表学术论文30多篇。 研究方向简介（Research Projects） This laboratory is interested in both quantum mechanics and molecular mechanics. The major interest is to discover new chemistry in the filed of atmosphere, combustion, solution, materials, and biomolecules. Molecule geometries(bond structures, crystal phase, solvation structures), electronic properties (tensors, diople, polarization, hyperpolarization, charges, orbitals), spectral properties (UV, infrared, raman, NMR, CD, band structure, DOS), and reactions (mechanism, kinetics, dynamics) can be predicted theoretically with a high accuracy. Theoretically, the efficient semi-empirical quantum chemistry methods have been developed to estimate the thermo-chemical data for gas, liquid, and solid. The specific property parameterized density functional theory has been developed for the simulation of chemical reaction and for the prediction of the chemical properties such as NMR chemical shifts. The software we developed includes: HEDM: a fast calculator for the high energetic density materials DiDyn: a quasi-classical trajectory simulation software using on-the-fly ab initio methods for MD WinDFTB: a semi-empirical tight-binding program running on windows platform. RRKM-TST: a program to calculate the T, P-dependent kinetics for complex reactions. Computationally, we use various quantum chemistry and molecular mechanic softwares to investigate the following chemical problems: (1) The chemistry in solution. Electronic structures of the solvated molecules, depending on the temperature, the concentration, the pH, etc. can be simulated using first principle method. The solvated structure, IR/Raman spectra, diffusion, coordination number, and hydrogen-bond lifetime can be obtained theoretically. The chemical reactions in solution is simulated using meta-dynamics. CPMD is the key software. VMD and JMOL for visualization. (2) The interaction between small molecules and macromolecules Using hybrid QM/MM methods, the interaction energy between the small molecules (guest) and the macromolecules (host) is calculated. The study is extremely useful for molecular design. Softwares: Gaussian03, DFTB, Mopac, Amber, BOSS, Gromos, Gaussview (3) Mechanism and kinetics of the complex chemical reactions We are able to characterize the detailed reaction pathways by exploring the potential energy surface and the corresponding kinetic information such as rate coefficient and branching ratios for each product channel can be obtained straightforwardly. Besides the gas-phase reactions of interest in atmosphere and combustion, the solvent effect and the confined environments such as nanotubes can be simulated using various solvation models and QM/MM methods, respectively. Software: Gaussian03, Molpro, RRKM-TST, Variflex, Polyrate (4) Material simulation and surface reactions This study is to discover the properties of the bulk materials at different conditions. The catalysis reaction mechanism can be obtained by simulation of the chemical reactions on the surfaces. Software: MaterialsStudio (DMol, CASTEP, Discover) (5) The other topics of our interest include: structure-activity relationship, electronic excited state, radical complexes. 实验室硬件设备： AMD Opteron computers, SGI origin350, PC cluster. 科研项目： 全国优秀博士论文作者专项基金 湖北省青年杰出人才基金 留学回国科研启动基金 国家自然科学基金面上项目 新世纪优秀人才支持计划项目 国防973课题 学术论文： 1. "Ab initio study of the reaction of propionyl (C2H5CO) radical with oxygen (O2)", Hua Hou and Baoshan Wang, J. Chem. Phys. 2007, 127, 054306. 2. “Computational study of the reaction of atomic oxygen with acetone in thegas phase”, Hua Hou; Y. Li; Baoshan Wang, J. Phys. Chem. A. 2006, 110, 13163. 3. “Hydrolytically stable tricoordinate chiral bicyclo[4.4.0]diboronic ester: synthesis, structural characterization, and theoretical Investigation”, Yan Zhou, Zixing Shan, Baoshan Wang, and Peng Xie, Organometallics 2006, 25, 4917. 4. “Ab initio study of the potential energy surface for the OH+CO --> H+CO2 reaction”, Xinli Song, Jicun Li, Hua Hou, and Baoshan Wang, J. Chem. Phys. 2006, 125, 094301. 5. “Computational study of the reaction of chlorinated vinyl radical with molecular oxygen (C2Cl3 + O2)”, Huan Wang, Jicun Li, Xinli Song, Yuzhen Li, Hua Hou, Baoshan Wang, Hongmei Su, and Fanao Kong, J. Phys. Chem. A 2006, 110, 10336. 6. “A systematic computational study of the reactions of HO2 with RO2: the HO2 + C2H5O2 reaction”, Hua Hou, Jicun Li, Xinli Song, and Baoshan Wang,* J. Phys. Chem. A 2005, 109, 11206. 7. “Mechanistic and kinetic study of the O + CH3OCH2 reaction and the unimolecular decomposition of CH3OCH2O”, Xinli Song, Hua Hou and Baoshan Wang,* Phys . Chem. Chem. Phys. 2005, 7, 3980 |
41楼2007-12-30 17:47:18
3楼2007-12-29 10:56:03
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csfn(金币+6,VIP+0):Thanks~辛苦了
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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. |
4楼2007-12-29 11:04:06
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5楼2007-12-29 15:33:47
