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Hometown: Chengdu, People's Replublic of China

M.S. in Physical Chemistry
Sichuan University
Chengdu, People's Republic of China

Ph.D. in Physical Chemistry
University of Texas at Austin


Research Interests

My research at the CCQC has included applications and programming of various methods in quantum theory. These studies consist of a variety of topics, including harmonic or anharmonic force fields, NMR chemical shifts, electron affinities, aromaticity, and the potential energy hypersurfaces of different systems. Currently, I am interested in the nature of novel bonding situations involving main group elements or transition metals, the properties of base pairs, nucleosides, and nucleotides, as well as the investigation of the merits and the limitations of density functional theory. It has been pleasing to collaborate with experimentalists to solve problems of common interest. Now, I am working with some colleagues on main group metal clusters, transition metal carbonyls, the trend of singlet-triplet separation for some conjugate systems, and properties of some nucleosides and nucleotides, etc.

"The Dichotomy of Dimetallocenes: Coaxial versus Perpendicular Dimetal Units in Sandwich Compounds", Y. Xie, H. F. Schaefer, and R. B. King, J. Am. Chem. Soc. 127, 2818 (2005).

"Characteristics of Novel Sandwiched Beryllium, Magnesium, and Calcium Dimers: C5H5BeBe C5H5, C5H5MgMg C5H5, and C5H5CaCa C5H5", Y. Xie, H. F. Schaefer, and E. D. Jemmis, Chem. Phys. Lett. 402, 414 (2005).

"On the Chemistry of Zn-Zn Bonds, RZn-ZnR (R = [(2,6-Pri2H3C6)N(Me)C2CH]: Synthesis, Structure, and Computations", Y.-Z. Wang, X.-J. Yang, G. H. Robinson, H.-Y. Wang; Y. Xie, and H. F. Schaefer, J. Am. Chem. Soc. 127, 11944 (2005).

"Binuclear Cyclopentadienylcobalt Carbonyls: Comparison with Binuclear Iron Carbonyls", H.-Y. Wang; Y. Xie, R. B. King, and H. F. Schaefer, J. Am. Chem. Soc. 127, 11646 (2005).

"Homoleptic Binuclear Chromium Carbonyls: Why Haven't They Been Synthesized as Stable Molecules?", R. B. King, Y. Xie, H. F. Schaefer, N. Richardson, and S. Li, Inorgan. Chim. Acta 358, 1442 (2005).

"Glycosidic Bond Cleavage of Pyrimidine Nucleosides by Low-Energy Electrons: A Theoretical Rationale", J. Gu, Y. Xie, and H. F. Schaefer, J. Am. Chem. Soc. 127, 1053 (2005).

"Complete Structural Optimizations and Vibrational Analyses of a DNA Nucleosides Pair and its Anion: Deoxyriboadenosine (dA) - Deoxyribothymidine (dT)", J. Gu, Y. Xie, and H. F. Schaefer, J. Phys. Chem. B 109, 13067 (2005).

"Perfluoroadamantane and its Negative Ion", Q. Li, X. Feng, Y Xie, and H. F. Schaefer, J. Phys. Chem. A 109, 1454 (2005).