计算量子化学

1. Electronic Structure and Stability of AlnPn (n=2-4) Clusters J Comput Chem.26 （2005）226-234（SCI）第一位

2. Existence of hydroperoxy and hydrogen peroxide radical complex (HO2•H2O2) Chemical Physics Letters 366 (2002) 260 （SCI）第一位

3. Structure and vibrations of AlnNn (n=3-9) clusters SPECTROCHIMICA ACTA PART A 61(2005)1877-1880. （SCI）第一位

4. Electronic structure and stabilityof AlnAsn(n=1-4) clusters Journal of Molecular Graphics and Modelling 24（2005）167-174 （SCI）第一位

5. Structures and stabilities of Al3B isomers Journal of Molecular Structure: THEOCHEM

677（2004）91-95 （SCI）第一位

6. Electronic structure and stability of BP clusters:Theoretical calculations for (BP)n (n = 2-4) International Journal of Quantum Chemistry

106 (2006)960-967（SCI）第一位

7. Energies, structures and vibrational spectra of the complexes of carbonic acid with hydroperoxy radical International Journal of Quantum Chemistry101（2005）381-388（SCI）第一位

8. Structure and Vibrations of GanNn (n=3-10) Clusters SPECTROCHIMICA ACTA PARTA 63 (2006)272-275（SCI）第一位

9. Ab initio calculation of hydrogen bonding between hydrogen fluoride molecule and hydroperoxy radical : HF·HO2 Journal of Molecular Structure: THEOCHEM671（2004）173-177（SCI）第一位

10. Theoretical study of structure and vibrational properties of MgnOn (n = 3-10) clusters International Journal of Quantum Chemistry 107 (2007)962-967（SCI）第一位

11. Structure and vibrations of BenOn (n=3-10) clusters SPECTROCHIMICA ACTA PARTA 67(2007)350-354（SCI）第一位