最新通告 中心简介 中心成员 学术交流 相关链接 联系我们 留言簿
  :::: welcome ------ Center for Theoretical Chemistry ---ctc.xmu.edu.cn :::::
Professor Qian-Er ZHANG, Member of CAS  



Postgraduate (1954), Xiamen University;
Member of the Chinese Academy of Sciences.

Tel:(86)(592)-2183053   Fax:(86)(592)-2184708
E-mail: qezhang@xmu.edu.cn

Research Interests: Theoretical chemistry, quantum chemistry.


Selected Publications:
(1) "Theoretical Method of the Ligand Field Theory",Science Press of China, 1979.
(2) "Graphical Method of Huckel Matrix",Science Press of China, 1981.
(3) "Polyhedron Molecular Orbital Theory",Science Press of China, 1987.
(4) "Bonded tableau method for many-electron systems", with X. Li, J. Mol. Struct., 1989 ,198, 413.
(5) "Bonded tableau and unitary group approach to the many-electron correlation problem", with X. Li , J.Quantum Chem., 1989, 36 , 599.
(6) "An efficient algorithm for evaluating the standard Young-Yamanouchi orthogonal representation with two-column Young tableaux for symmetry", with W. Wu, J. Phys., 1992, A25, 3737.
(7) "On the resonance theory", with W. Wu and Y. Mo, J. Mol. Struct. (Theochem), 1993, 283, 227.
(8) " The orthogonal and the natural representation for symmetry ", with W. Wu, Int. J. Quantum Chem., 1994, 50 , 55.
(9) "Theoretical resonance energies of benzene, cyclobutadiene and butadiene", With Y. Mo and W. Wu, J. Phys. Chem., 1994, 98, 10048.
(10) "The bonding features of LiH: A VBSCF study", with Y. Mo , J. Phys. Chem., 1995, 99 , 8535.
(11) "A Spin-free approach for valence bond theory and itsaApplication", with W. Wu, Y. Mo and Z. Cao, Valence Bond Theory, (D. L. Cooper and K. D. Klein etc.), Elsevier Science, Amsterdam, 2002,143.
(12) "Valence bond configuration interaction: a practical ab initio valence bond method that incorporates dynamic correlation", with W. Wu, L. Song, Z. Cao and Shaik S, J. Phys. Chem. A, 2002, 106, 2721.
(13) "An efficient algorithm for the spin-valence bond theory I. New strategy and primary expressions", with W. Wu, A. Wu, Y. Mo, M. Lin, Int. J. Quantum Chem., 1998,67, 287.
(14) "Adsorption and decomposition of NO on mangesium oxide :a quantum chemical study", J.Phys.Chem. B,1999, 103, 5657.
(15) "Structure prediction of large cationic phosphorus clusters", with M. -D. Chen, R.- B. Huang, L. -S. Zheng and C. T. Au, Chem. Phys. Lett.,1999 ,305, 439.
(16) "A quantum chemical study on hexanuclear cluster halides of rare earth elements and their interstitial compounds", with M.-H. Lin, Int .J. Quantum Chem, 1991, 163, 170 .
(17) "Electronic structures of octahedral cluster halides of thansition metals [M6X8]n+ and their interstitial compounds [M6X12Z]", with M.-H. Lin , Elsevier Science Pubilshers B.V., 1991, 11, 139.
(18) "A quantum chemical study of NO/MgO chemisorption system: hybrid B3LYP calculations on NO/(MgO)n (n=4,6,8) model systems", with X. Lu, X. Xu and N. Wang, Chem. Phys. Lett., 1999, 300, 109.
(19) "Adsorptions of methanol, formaldehyde and formic acid on the Si(100)-2x1 surface: a theoretical study", with X. Lu, M.-C. Lin, Phys. Chem. Chem. Phys., 2001, 3, 2156.
(20) "Functionalization of the C(100)-2X1 surface by 1,3-dipolar cycloadditions: a theoretical prediction", with X. Lu, X. Xu, N. Wang, J. Phys. Chem. B, 2002, 106, 5972-5974.
(21) "High charge flexibility of the surface dangling bond states on the Si(111)-7x7 surface and NH3 Chemisorption: a DFT study", with X. Lu, X. Xu, N. Wang and M.-C. Lin, Chem. Phys. Lett. , 2002, 355, 365-370.
(22) "Construction and applications of the symmetrized valence bond wave function", with Z. Cao, W. Wu, Int. J. Quantum Chem. 1998, 66,1.
(23) "Visual valence bond rules for chemical reactions", with Z. Cao, H. Xian and W. Wu, Theoretical Chemistry Accounts, 1999, 101(5), 352.
(24) "Theoretical characterization of photoisomerization channels of dimethylpyridines on the singlet and triplet potential energy surfaces", Z. Cao and S. D. Peyerimhoff, Chemistry- A European Journal, 2001, 7(9), 1927.
(25) "Electronic structure of osmium dinitrides and dinitrogen molecule activation by osmium atom", with Z. Cao and W. Wu, Mol. Phys. ,2002, 100, 517.