Dr. Zhijian Wu, Professor
State Key Laboratory of Rare Earth Resource Utilization
Changchun Institute of Applied Chemistry
Chinese Academy of Sciences
Changchun 130022, P. R. China
Email: zjwu@ciac.jl.cn
Tel: 0431-85262801
Research Areas
The central focus of my research activity has been the application and development of various quantum chemical methods to problems related to chemistry and physics. The substances that has been studied include molecules, clusters and solid state materials. The key purpose of my investigation is to provide the necessary knowledge and fundamental data for the real world applications.
The detailed research areas include:
1. Crystal structures and physical properties of soild state materials by density functional theory
2. Electronic structures of transition metal clusters
3. Quantum chemical studies of molecular reaction mechanism and catalysis
Education
1982.9 - 1986.6, Department of Physics, Jilin University, Bachelor of Science
1986.9 - 1989.6 Department of Physics, Jilin University, Master of Science
1997.9 - 2000.6 Changchun Institute of Applied Chemistry, Chinese Academy of Sciences, Ph. D
2001.1 - 2001.9, Department of Chemistry, Wayne State University, Postdoc fellow
2001.10 - 2003.1 Department of Chemistry, Dalhousie University, Postdoc fellow
Experience
Work Experience
1992.7 - 1997.6 Assistant Professor, Changchun Institute of Applied Chemistry
1997.7 - 2000.12 Associate Professor, Changchun Institute of Applied Chemistry
2003.1 - present Professor, Changchun Institute of Applied Chemistry
Publications
Papers
Representative publications
1. Cheng L., Wang J. P., Wang M. Y., Wu Z. J.,* Theoretical studies on the reaction mechanism of oxidation of primary alcohols by Zn(II)/Cu(II)-phenoxyl radical catalyst, Dalton Transactions, 3286-3297(2009).
2. Wang M. Y., Cheng L., Hong B., Wu Z. J.,* Reaction mechanism of palladium-catalyzed silastannation of allenes by density functional theory, Journal of Computational Chemistry, 30, 1521-1531(2009).
3. Song W. Y., Zhao E. J., Meng J., Wu Z. J.,* Near compensated half metal in Sr2NiOsO6, Journal of Chemical Physics, 130, 114707(2009).
4. Xiang H. P., Wu Z. J.,* Ab initio study on the electronic, magnetic and mechanical properties of CaCu3V4O12, Inorganic Chemistry, 47, 2706-2709(2008).
5. Wang M. Y., Cheng L., Wu Z. J.,* Theoretical studies on the reaction mechanism of platinum-catalyzed diboration of allenes, Organometallics, 27, 6464-6471(2008).
6. Wang M. Y., Cheng L., Wu Z. J.,* Theoretical studies on the reaction mechanism of palladium(0)-catalyzed addition of thiocyanates to alkynes, Dalton Transactions, 3879-3888(2008).
7. Zhao E. J., Wu Z. J.,* Electronic and mechanical properties of 5d transition metal mononitrides via first-principles, Journal of Solid State Chemistry, 181, 2814-2827(2008).
8. Xiang H. P., Liu X. J., Zhao E. J., Meng J., Wu Z. J.,* Ferrimagnetic and half-metallic CaCu3Fe4O12: Prediction from first principles investigation, Applied Physics Letters, 91, 011903(2007).
9. 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, Physical Review B, 76, 054115(2007).
10. Wu Z. J.,* Wang M. Y., Su Z. M.,* Electronic structures and chemical bonding in diatomic ScX to ZnX (X=S, Se, Te), Journal of Computational Chemistry, 28, 7-3-714(2007).
11. Wu Z. J.,* Su Z. M., Electronic structures and chemical bonding in transition metal monosilicides MSi (M=3d, 4d, 5d elements), Journal of Chemical Physics, 124, 184306(2006).
12. Xiang H. P., Liu X. J., Wu Z. J.,* Meng J., Influence of Mn-O-Mn bond angle on the magnetic and electronic properties in YBaMn2O5, Journal of Physical Chemistry B, 110, 2606-2610(2006).
13. Wu Z. J.*, Density functional study of AuXq (X=O, S, Se, Te, q=+1, 0, -1) molecules, Journal of Physical Chemistry A, 109, 5951-5955(2005).
14. Wu Z. J.,* Zhang H. J.,* Meng J., Dai Z. W., Gan B., Jin P. C., Structural stability and electronic state of transition metal trimers, Journal of Chemical Physics, 120, 4699-4704(2004).
15. Wu Z. J.,* Shi J. S., Zhang S. Y., Zhang H. J., Density-functional study of lanthanum, ytterbium and lutetium dimers, Physical Review A, 69, 064502(2004).
16. Wu Z. J., Ban F., Boyd R. J.,* Modeling the reaction mechanism of amide hydrolysis in an N-(o-carboxybenzoyl)-L-amino acid, Journal of American Chemical Society, 125, 6994-7000(2003).
Research Interests
National Natural Science Foundation of China
Chinese Academy of Sciences
Changchun Institute of Applied Chemistry
Conferences
1. The 12th International Congress of Quantum Chemistry, May 21 -26, 2006, Kyoto, Japan
2. The 13th International Congress of Quantum Chemistry, June 22 -27, 2009, Helsinki, Finland
Students
Ph. D candidates: Erjun Zhao, Lin Cheng, Weiyu Song
Master candidates: Jing Wang, Juanjuan Su
Postdoc fellow: Bo Hong, Wei Guan