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1.Xu-Chao Wang, Xian-Shuang Song, Deyu Qu, Li-Ping Guo, Zhi-Zhong Xie*, Francis Verpoort and Jun Cao “Mechanistic Insight into Asymmetric N–H Insertion Cooperatively Catalyzed by a Dirhodium Compound and a Spiro Chiral Phosphoric Acid”Organometallics，2014, 33, 4042-4050.
2.Zhi-Zhong Xie*, Wen-Juan Liao; Jun Cao, Li-Ping Guo, Francis Verpoort and Wei-Hai Fang“Mechanistic Insight into the Rhodium-Catalyzed O-H Insertion Reaction: A DFT Study”, Organometallics，2014, 33, 2448-2456。
3.Rujee Lorpitthaya+,Zhi-Zhong Xie+,K. B. Sophy, Jer-Lai Kuo*andXue-Wei Liu*“Mechanistic Insights into the Substrate-Controlled Stereochemistry of Glycals in One-Pot Rhodium-Catalyzed Aziridination and Aziridine Ring Opening”, Chem. Eur. J., 2010, 16, 588-594.（[+] These authors contribute equally to this work.）（cited: 31）
4.Rujee Lorpitthaya，Zhi-Zhong Xie，Jer-Lai Kuo and Xuewei Liu*“Stereocontrolled Intramolecular Aziridination of Glycals: Ready Access to Aminoglycosides and Mechanistic Insights from DFT Studies” Chem. Eur. J. 2008, 14, 1561. （cited: 37）
5.Jer-Lai Kuo*, Zhi-Zhong Xie, Dan Bing, Asuka Fujii*, Toru Hamashima, Ken-ichiro Suhara, and Naohiko Mikami, " Comprehensive analysis of the hydrogen bond network morphology and OH stretching vibrations in protonated methanol-water mixed clusters, H+(MeOH)(H2O)n (n=1-8)'', J. Phys. Chem. A 2008, 112, 10125.（cited: 9）
6.Zhi-Zhong Xie, Yew-Soon Ong, and Jer-Lai Kuo*, "On the effects of basis-set in studying the hydration and dissociation of HF in cubic HF(H2O)7clusters'', Chem. Phys. Lett. 2008, 453, 13 (cover paper) （cited: 6 cover paper）
7.Zhi-Zhong Xieand Wei-Hai Fang* “A combined DFT and CCSD(T) Study on Electronic Structures and Stability of the M2(h5-CpX)2 (M=Zn and Cd, CpX =C5Me5 and C5H5) Complexes” Chem. Phys. Lett. 2005, 404，212 .（cited: 51）
8.Zhi-Zhong Xie, Wei-Hai Fang*“Electrophosphorescent Divalent Osmium and Ruthenium Complexes: A Density Functional Theory Investigation of their Electronic and Spectroscopic properties”J. Mol. Struct.（Theochem）2005，717，179-187. （cited: 19）
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