2000年至2003年在美国Brookhaven National Laboratory 和Argonne National Laboratory做博士后研究（Postdoctoral Research Associate）。
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.
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 200 6, 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. A2005, 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