WU Xiaojun, ProfessorTheoretical and Computational Sciences
Name: WU Xiaojun(武晓君)
Born:  Apr. 1979, Anhui
Address:Resources and Environment Building, Room 236A,Dept. of Materials Science and Engineering,Univ. of Science and Technology of China,Anhui, Hefei 230026, P. R. China
Tel:86-551-63607915 (O)
2010-now Dept. of Material Science and Engineering, USTC, Professor
2005-2010  Dept. of Chemistry, University of Nebraska-Lincoln (UNL), Postdoctoral fellow
2000-2005  Dept. of Chemical Physics, USTC, Ph.D in Physica. Chemistry
1996-2000  Dept. of Chemical Physics, USTC, B.S. in Physical Chemistry
1)Design and Simulation of Low-Dimensional Functional Materials.
2)Energy Conversion Materials and Process.
3)Chemical Reaction on Surface and Interface of Low-Dimensional Materials.
4)Multi-Scale Simulation.
1)Theoretical study of doping-modulated graphene based spintronics: mechanism, design, and stability (NSFC)
2)One-Hundred Talent Program (CAS)
3)Theoretical Study on the Quantum Design and Manipulation at the Molecular Scale (NKBRP)
4)Multi-Parameter Process and Manipulation in Complex Metal Oxide Based Quantum Materials (NKBRP)
5)Characterization and Manipulation of Single Molecule’s Quantum Behavior on Surface (NSFC-Group)
6)National Young Top Talent Program by Organization Department of the CPC Central Committee
1)J. Dai, X. Wu,* J. Yang, and X. Zeng*, Unusual Metallic Microporous Boron Nitride Networs. J. Phys. Chem. Lett. 4, 3484 (2013).
2)J. Dai, Y. Zhao, X. Wu,* J. Yang, and X. Zeng*, Exploration of Structures of Two-Dimensional Boron-Silicon Compounds with sp2 Silicon. J. Phys. Chem. Lett. 4, 561 (2013).
3)R. Long, K. Mao, X. Ye, W. Yan, Y. Huang, Y. Wang, Y. Fu, X. Wang, X. Wu, Y. Xie,* and Y. Xiong*, Surface Facet of Palladium Nanocrystals: A Key Parameters to the Activation of Molecular Oxygen for Organic Catalysis and Cancer Treatment. J. Am. Chem. Soc. 135, 3200 (2013).
4)X. Wu*, J. Dai, Y. Zhao, Z. Zhuo, J. Yang, and X. Zeng*, Two-Dimensional Boron Monolayer Sheets. ACS Nano 6, 7443 (2012).
5)H. Guo, Y. Zhao, N. Lu, E. Kan, X. Zeng*, X. Wu*, and J. Yang, Tunable Magnetism in a Nonmetal-Substituted ZnO Monolayer: A First-Princples Study. J. Phys. Chem. C. 116, 11336 (2012).
6)X. Li, X. Wu*, X. Zeng*, and J. Yang*, Band-Gap Engineering via Tailed Line Defects in Boron-Nitride Nanoribbons, Sheets, and Nanotubes. ACS Nano 6, 4104 (2012).
7)Z. Zhang, X. Wu, W. Guo*, and X. Zeng*, Carrier-tunable magnetic ordering in vanadium-naphthalene sandwich nanowires. J. Am. Chem. Soc. 132, 10215 (2010).
8)X. Wu, and X. Zeng*, Double metallocene nanowires. J. Am. Chem. Soc. 131, 14246 (2009).
9)X Wu, Y. Pei, and X. Zeng*, B2C graphene, nanotubes, and nanoribbons. Nano Lett. 9, 1577 (2009).
10)X Wu, and X. Zeng*, Periodic graphene nanobuds, Nano Lett. 9, 250 (2009).
11)X. Wu, and X. Zeng*, First-principles study of a carbon nanobud. ACS Nano, 2, 1459 (2008).
12)X. Wu, Z. Xu, and X. Zeng*, Single-walled MoTe2 nanotubes. Nano Lett. 7, 2987 (2007).
13)X. Wu, W. An, and X. Zeng*, Chemical functionalization of boron-nitride nanotubes with NH3 and amino functional groups. J. Am. Chem. Soc. 128, 12001 (2006).
14)X. Wu, and X. Zeng*, Adsorption of transition-metal atoms on boron nitride nanotube: A density-functional study. J. Chem. Phys. 125, 044711 (2006).
15)X. Wu, J. Yang*, J. G. Hou, and Q. Zhu, Deformation-induced site selectivity for hydrogen adsorption on boron nitride nanotubes. Phys. Rev. B 69, 153411 (2004).

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