![王寶山[武漢大學化學與分子科學學院教授]](/img/d/3f3/nBnauM3X4EDO0YDMzUTN5EDN0UTMyITNykTO0EDMwAjMwUzL1UzLzUzLt92YucmbvRWdo5Cd0FmL0E2LvoDc0RHa.jpg "王寶山[武漢大學化學與分子科學學院教授]")
人物經歷
1990年至2000年獲山東大學化學學士、碩士、博士。2000年至2003年在美國Brookhaven National Laboratory 和Argonne National Laboratory做博士後研究（Postdoctoral Research Associate）。2004年至今武漢大學化學與分子科學學院任教。
化學與分子科學學院學術委員會委員。
教育部留學回國人員科研啟動基金評審專家。
主講課程
本科生：結構化學、物理化學（國家精品課程）
研究生：套用量子化學（武漢大學精品課程）
結構化學實驗(Chem3D with Games and Mopac)
研究領域
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.
研究方向
物理化學，理論化學，分子模擬
主要貢獻
參與項目
全國優秀博士論文作者專項基金
湖北省青年傑出人才基金
留學回國科研啟動基金
國家自然科學基金面上項目
新世紀優秀人才支持計畫項目
國防973課題
主要學術成果
1. "Ab initio study of the reaction of propionyl (CHCO)radical with oxygen (O)", 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+CO 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 (CCl + O)”, 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 HO with RO: the HO + CHOreaction”, Hua Hou, Jicun Li, Xinli Song, and Baoshan Wang,* J. Phys. Chem. A2005, 109, 11206.
7. “Mechanistic and kinetic study of the O +CHOCH reaction and the unimolecular decomposition of CHOCHO”, Xinli Song, Hua Hou and Baoshan Wang,* Phys . Chem. Chem. Phys.2005, 7, 3980
