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计算量子化学

近期论文

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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

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