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Physical Chemistry



Xin Zhang

Office: Room 326, Fibre Building

Tel: (86)-10-64446598

Fax: (86)-10-64446598


Web page:




 Xiamen University



 Xiamen University



Research Experience


2015.1- Now

Beijing University of Chemical Technology

Associate professor


University of Minnesota - Twin Cities, USA

Visiting Scholar


Beijing University of Chemical Technology



Beijing Normal University



Western Michigan University, USA

Visiting Scholar


Research Interests:


Ø   QM/MM molecular dynamics simulations.

Ø Reaction mechanisms for biochemical systems catalyzed by metalloenzymes.

Ø Mechanistic study on asymmetric hydrogenation by transition metal catalysts.




1.         Xinli Duan, Xin Zhang*, Ming Lei* (2015) “QM/MM Molecular Dynamics Simulation on the Mechanisms for the Hydrolytic Deamination of Nicotinamidase” Chem. J. Chniese U. 36(12), 2491-2496.

2.         Xinli Duan, Min Zhang, Xin Zhang, Fang Wang,* Ming Lei* (2015) “Molecular Modeling and Docking Study on Dopamine D2-likeand Serotonin 5HT2A Receptors” J. Mol. Graph. Model. 57, 143-55.

3.         Min Wang, Xin Zhang,* Zhuo Chen, Yanhui Tang, Ming Lei* (2014) “A DFT Study of Mechanism of Intermolecular Hydroacylation of Aldehyde and Ketone.” Sci. China Chem. 57(9):1264-1275.

4.         Ming Lei,* Zhidong Wang, Xiaojie Du, Xin Zhang, Yanhui Tang (2014) “Asymmetric Hydroformylation Catalyzed by RhH(CO)2[(R, S)-Yanphos]: Mechanism and Origin of Enantioselectivity.” J. Phys. Chem. A 118 (39): 8960–8970.

5.         Xin Zhang, Ming Lei* (2013) “Which is the Proton-shuttle in Isoxanthopterin Deaminase? QM/MM MD Understanding.” J. Theor. Comput. Chem. 12(8):1341002/1-14.

6.         Xiaojie Du, Yanhui Tang, Xin Zhang, Ming Lei* (2013) “A Theoretical Study on the Alkene Insertion Step in Rh-Yanphos Catalyzed Hydroformylation.” Chinese Chem. Lett. 24: 1083–1086.

7.         Ran Feng, Ang Xiao, Xin Zhang,* Yanhui Tang, Ming Lei* (2013) “Origins of Enantioselectivity in Asymmetric Ketone Hydrogenation Catalyzed by a RuH2(binap)(cydn) Complex: Insights from a Computational Study.” Dalton Trans. 42(6):2130-2145.

8.         Xuelu Ma, Xin Zhang, Wenchao Zhang, Ming Lei* (2013) “CO Assisted N2 Functionalization Activated by Dinuclear Hafnium Complex: A DFT Mechanistic Exploration.” Phys. Chem. Chem. Phys. 15(3): 901-910.

9.         Xin Zhang, Xiaojia Guo, Yue Chen, Ming Lei,* Weihai Fang* (2012). “Mechanism investigation of Ketone Hydrogenation Catalyzed by Ruthenium Bifunctional Catalysts: Insights from a DFT Study.” Phys. Chem. Chem. Phys. 14 (17): 6003-6012.

10.     Mawia Hessan, Xin Zhang,* Wenchao Zhang, Biaohua Chen, Ming Lei* (2012) “How the Methanol Assists the Hydrogen Transfer in Pd-catalyzed Cyclocarbonylation of Allylic Alcohols? Insights from a DFT Study.” Chem. Lett. 41 (7): 693-695.

11.     Tianhu Yuan, Xin Zhang, Zehan Hu, Fang Wang*, Ming Lei* (2012) “Molecular Dynamics Studies of the Antimicrobial Peptides Piscidin 1 and Its Mutants with a DOPC Lipid Bilayer.” Biopolymers 97 (12): 998-1009.

12.     Xiaojia Guo, Yanhui Tang, Xin Zhang, Ming Lei* (2011) “Concerted or Stepwise Hydrogen Transfer in the Transfer Hydrogenation of Acetophenone Catalyzed by Ruthenium-Acetamido Complex? A Theoretical Mechanistic Investigation” J. Phys. Chem. A 115(44): 12321-12330.

13.     Xin Zhang, Ruibo Wu, Lingchun Song, Yuchun Lin, Menghai Lin, Zexing Cao, Wei Wu, Yirong Mo* (2009) “Molecular Dynamics Simulations of the Detoxification of Paraoxon Catalyzed by Phosphotriesterase.” J. Comput. Chem. 30(15): 2388-2401.

14.     Xin Zhang, Guowei Zhou, Kai Tan, Guocong Guo, Menghai Lin,* Qianer Zhang (2009) “Hyperpolarizabilities of Chelidamic Acid Complexes Mm(C7H3O5N)n (M=Cu, Ag): Theoretical Analysis.” Chinese J. Chem. 27, 2113-2120.

15.     Kazuhito Nakashima; Xin Zhang, Mingli Xiang, Yunchun Lin, Menghai Lin, Yirong Mo* (2008) “Block-Localized Wavefunction Energy Decomposition (BLW-ED) Analysis of sigma/pai Interactions in Metal-Carbonyl Bonding.” J. Theor. Comput. Chem. 7(4), 639-654.

16.     Xin Zhang, Tingting Huang, Kai Tan, Menghai Lin,* Qianer Zhang (2007) “Theoretical Studies on Third-Order Nonlinear Optical Response of (ZnS)6~12 Clusters.” Chem. J. Chniese U. 28(6), 1126-1130.



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