研究领域
新型自旋电子学材料设计
超硬材料设计 新型OLED材料量子化学研究 石墨烯生长机理
近期论文
Shi L. L., Su J. J., Wu Z. J.,* First principles studies on the efficient photoluminescent iridium(III) complexes with C^N=N ligands, Inorg. Chem., 50, 5477-5484 (2011).
Wang J., Sun X. B., Wu Z. J.,* The influence of antisite defects on the half metallic properties in disordered LaSrVMoO6, J. Phys. Chem. C, 115, 13907-13910 (2011).
Cheng L., Wang J. P., Wang M. Y., Wu Z. J.,* Theoretical studies on the reaction mechanism of alcohol oxidation by high-valent iron-oxo complex of non-heme ligand, PCCP, 12, 4092-4103 (2010)
Song W. Y., Zhao E. J., Meng J., Wu Z. J.,* Near compensated half metal in Sr2NiOsO6.
Chem. Phys., 130, 114707(2009).
Wang M. Y., Cheng L., Hong B., Wu Z. J.,* Regioselective Bis-selenation of Allenes Catalyzed by Palladium Complex: A Theoretical Study. Organometallics, 28, 1506-1513(2009).
Xiang H. P., Liu X. J., Zhao E. J., Meng J., Wu Z. J.,* First-principles study on the conducting mechanism of the heavy-fermion system CaCu3Ru4O12.Phys. Rev. B, 76, Art. No. 155103(2007).
Wu Z. J.,* Zhao E. J., Xiang H. P., Hao X. F., Liu X. J., Meng J., Crystal structures and elastic properties of superhard IrN2 and IrN3 from first principles.Phys. Rev. B, 76, Art. No. 054115(2007).
Wu Z. J.,* Shi J. S., Zhang S. Y., Zhang H. J.,* Density-functional study of lanthanum, ytterbium and lutetium dimers. Phys. Rev. A, 69, Art. No.064502(2004).
Wu Z. J., Ban F., Boyd R. J.*, Modeling the reaction mechanism of imide formation in an N-(o-caboxybenzoyl)-L-amino acid.J. Am. Chem. Soc., 125(12), 3642-3648(2003).
Wu Z. J., Ban F., Boyd R. J.*, Modeling the reaction mechanism of amide hydrolysis in an N-(o-caboxybenzoyl)-L-amino acid.J. Am. Chem. Soc., 125, 6994-7000(2003).