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Physical Chemistry



Professor  Ming Lei

Office:  HuaXianLou 326

Tel:  +86-10-64446598

Fax:  +86-10-64446598


Web page:




 Beijing University of Chemical Technology



 Beijing Normal University



 Hunan Normal University



Research Experience


2015.1- Now

Beijing University of Chemical Technology



Beijing University of Chemical Technology

Associate Professor


Beijing University of Chemical Technology



Research Interests:


Ø Organometallic Catalysis

Ø Drug Discovery

Ø Theoretical and Computational Chemistry




Ø  Longfei Li, Yuhui Pan, Ming Lei* (2016) ”The Enantioselectivity in Asymmetric Hydrogenation of Ketone Catalyzed by Ru-Binap Complex: Insights From a 3D-QSSR to DFT Study." Catal Sci Technol  DOI: 10.1039/C5CY01225B

Ø  Xinli Duan, Xin Zhang*, Binglin Xu, Fang Wang, Ming Lei* (2016) ”Theoretical Study and Modified Design of Selective Dopamine D3 Receptor Agonists.” Chem Biol Drug Des DOI: 10.1111/cbdd.12743

Ø  Xuelu Ma, Ming Lei,* Shubin Liu* (2015) ”Homolytic or Heterolytic Dihydrogen Splitting with Bimetallic Dinitrogen Complexes? A Computational Study” Organometallics 34(7): 1255-1263

Ø  Ming Lei,* Yuhui Pan, Xuelu Ma (2015) "The Nature of hydrogen production from aqueous-phase methanol dehydrogenation with ruthenium pincer complexes under mild conditions" Eur. J. Inorg. Chem. 5: 794-803

Ø  Xuelu Ma, Yanhui Tang, Ming Lei* (2014) ”Bent and Planar Structures of μ-η2, η2-N2 Dinuclear Early Transition Metal Complexes.” Dalton Trans 43 (30):11658-11666

Ø  Ming Lei*, Zhidong Wang, Xiaojie Du, Xin Zhang, Yanhui Tang (2014) ”Asymmetric Hydroformylation Catalyzed by Rh(YANPHOS)H(CO)2: Mechanism and Origin of Enantioselectivity” J Phys Chem A 118 (39):8960-8970

Ø  Xuelu Ma, Yanhui Tang, Ming Lei*  (2013) ”Carboxylation of Hafnocene and Ansa-zirconocene Dinitrogen Complexes with CO2: Insights from a DFT Study.” Organometallics 32(23):7077-7082

Ø  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

Ø  Ran Feng, Ang Xiao, Xin Zhang, Yanhui Tang, Ming Lei* (2013) ” Origins of Stereoselectivity in the Hydrogenation of Ketones Catalyzed by Ru Catalyst: Insights from a Computational Study.” Dalton Trans 42(6):2130-2145

Ø  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

Ø  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

Ø  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

Ø  Wenchao Zhang, Yanhui Tang, Ming Lei*, Keiji Morokuma, Djamaladdin G. Musaev (2011) "Ditantalum Dinitrogen complex: On reaction of H2 molecule with an “End-on-bridged” [TaIV]2(μ-η1:η1-N2) and Bis(μ-nitrido) [TaIV]2(μ-N)2 complexes.” Inorg Chem 50(19):9481–949

Ø  Zhuo Chen, Yue Chen, Yanhui Tang, Ming Lei* (2010) “A Theoretical Study of X Ligand Effect on Catalytic Activity of the Complexes RuHX(diamine)(PPh3)2 (X = NCMe, CO, Cl, OMe, OPh, CCMe, H) in H2-hydrogenation of Ketones” Dalton Trans 39:2036-2043

Ø  Ming Lei*, Wenchao Zhang, Yue Chen, Yanhui Tang (2010) ” Preference of H2 as Hydrogen Source in Hydrogenation of Ketone Catalyzed by Late Transition Metal Complexes.” Organometallics 29 (3):543–548

Ø  Baohua Zhang, Tianhu Yuan, Hua Jiang, Ming Lei* (2009). ”Molecular Dynamics Simulations on the Stability and Assembly Mechanisms of Quadruple and Double Helical Aromatic Amide Foldamer.” J Phys Chem B 113(31): 10934-10941      

Ø  Yue Chen, Yanhui Tang, Shubin Liu, Ming Lei*, Weihai Fang (2009). “Mechanism and Influence of Acid in Hydrogenation of ketones catalyzed by η6-Arene/N-Tosylethylenediamine-Ruthenium(II).” Organometallics 28(7):2078–2084

Ø  Yue Chen, Yanhui Tang, Ming Lei* (2008). “A Comparative Study on Hydrogenation of Ketone
Catalyzed by Diphosphine-diamine Transition Metal Complexes using DFT Method.” Dalton Trans 13:2359-2364

Ø  Zehan Hu, Yanhui Tang, Houfang Wang, Xu Zhang, Ming Lei* (2008). ” Dynamics and cooperativity of Trp-cage folding.” Arch Biochem Biophys 475(2): 140-147

Ø  Yue Chen, Shubin Liu*, Ming Lei* (2008). “Nature of Asynchronous Hydrogen Transfer in Ketone Hydrogenation Catalyzed by Ru Complex.” J Phys Chem C. 112(35): 13524-13527

Ø  Houfang Wang, Yanhui Tang*, Ming Lei* (2007). "Models for binding cooperativities of inhibitors with transthyretin." Arch Biochem Biophys 466(1): 85-97

Ø  Ming Lei, Mingfeng Yang, Shuanghong Huo, (2004) "Intrinsic versus mutation dependent instability/flexibility: A comparative analysis of the structure and dynamics of wild-type transthyretin and its pathogenic variants." J Struct Biol  148(2): 153-168

Ø  Lei Ming*, Feng Wenlin, Xu Zhenfeng, Ji Yongqiang, Hao Maorong (2001). “Ab initio Study on the Mechanism of Rhodium-complex Catalyzed Carbonylation of Methanol to Acetic Acid.” Science in China (Series B) 44(5): 465-472.

Ø  Lei Ming*, Feng Wenlin, Xu Zhenfeng (2000). “Ab initio MO Study on the Reaction Mechanism for Carbonyl Insertion Catalyzed by the Carbonyl Cobalt Complex.” Chemical Research in Chinese University 19(1): 31-35.



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