武汉大学化学与分子科学学院化学实验教学中心王宝山

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王宝山

博士 , 教授
研究方向： 物理化学，理论化学，分子模拟

教育与研究经历

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 NationalLaboratory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。

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

本科生：结构化学、物理化学（国家精品课程）

研究生：应用量子化学（武汉大学精品课程）

结构化学实验(Chem3D with Games and Mopac)

研究领域与兴趣

This laboratory is interested in bothquantum mechanics and molecular mechanics. The major interest is to discovernew chemistry in the filed of atmosphere, combustion, solution, materials, andbiomolecules. Molecule geometries(bond structures, crystal phase, solvationstructures), electronic properties (tensors, diople, polarization, hyperpolarization,charges, orbitals), spectral properties (UV, infrared, raman, NMR, CD, bandstructure, DOS), and reactions (mechanism, kinetics, dynamics) can be predictedtheoretically with a high accuracy.

Theoretically, the efficientsemi-empirical quantum chemistry methods have been developed to estimate thethermo-chemical data for gas, liquid, and solid. The specific propertyparameterized density functional theory has been developed for the simulationof chemical reaction and for the prediction of the chemical properties such asNMR chemical shifts.

The software we developed includes:

HEDM: a fast calculator for the highenergetic density materials

DiDyn: a quasi-classical trajectorysimulation software using on-the-fly ab initio methods for MD

WinDFTB: a semi-empirical tight-bindingprogram running on windows platform.

RRKM-TST: a program to calculate the T,P-dependent kinetics for complex reactions.

Computationally, we use variousquantum chemistry and molecular mechanic softwares to investigate the followingchemical problems:

(1) The chemistry in solution

Electronic structures of the solvatedmolecules, depending on the temperature, the concentration, the pH, etc. can besimulated using first principle method. The solvated structure, IR/Ramanspectra, diffusion, coordination number, and hydrogen-bond lifetime can beobtained theoretically.

The chemical reactions in solution issimulated using meta-dynamics.  CPMD is the key software. VMD andJMOL for visualization.

(2) The interaction between smallmolecules and macromolecules

Using hybrid QM/MM methods, the interactionenergy between the small molecules (guest) and the macromolecules (host) iscalculated. The study is extremely useful for molecular design.

Softwares: Gaussian03, DFTB, Mopac, Amber,BOSS, Gromos, Gaussview

(3) Mechanism and kinetics of thecomplex chemical reactions

We are able to characterize the detailedreaction pathways by exploring the potential energy surface and thecorresponding kinetic information such as rate coefficient and branching ratiosfor each product channel can be obtained straightforwardly. Besides thegas-phase reactions of interest in atmosphere and combustion, the solventeffect and the confined environments such as nanotubes can be simulated usingvarious solvation models and QM/MM methods, respectively.

Software: Gaussian03, Molpro, RRKM-TST,Variflex, Polyrate

(4) Material simulation and surfacereactions

This study is to discover the properties ofthe bulk materials at different conditions. The catalysis reaction mechanismcan be obtained by simulation of the chemical reactions on the surfaces.

Software: MaterialsStudio (DMol, CASTEP,Discover)

(5) The other topics of our interestinclude: structure-activity relationship, electronic excited state, radicalcomplexes.

1. "Ab initio study of thereaction of propionyl (C2H5CO)radical with oxygen (O2)",Hua Hou and Baoshan Wang, J. Chem. Phys. 2007, 127,054306.

2.“Computational study of thereaction of atomic oxygen with acetone in thegas phase”, Hua Hou; Y. Li; BaoshanWang, J. Phys. Chem. A.2006, 110, 13163.

3. “Hydrolytically stable tricoordinatechiral bicyclo[4.4.0]diboronic ester: synthesis, structural characterization,and theoretical Investigation”, Yan Zhou, Zixing Shan, Baoshan Wang, andPeng Xie, Organometallics 2006, 25, 4917.

4.“Ab initio study of thepotential 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 ofchlorinated vinyl radical with molecular oxygen (C2Cl3 +O2)”, Huan Wang, Jicun Li, Xinli Song, Yuzhen Li, Hua Hou, BaoshanWang, Hongmei Su, and Fanao Kong, J. Phys. Chem. A 2006,110,10336.

6. “A systematic computational study of thereactions of HO2 with RO2: the HO2 +C2H5O2 reaction”, Hua Hou, Jicun Li,Xinli Song, and Baoshan Wang,* J. Phys. Chem. A2005,109, 11206.

7. “Mechanistic and kinetic study of the O+CH3OCH2 reaction and the unimolecular decompositionof CH3OCH2O”, Xinli Song, Hua Hou and BaoshanWang,* Phys . Chem. Chem. Phys.2005, 7, 3980