Publications: 2011-2015

64. Xinli Duan, Xin Zhang,* Ming Lei* (2015) ”Mechanisms for the Hydrolytic Deamination of Nicotinamidase: a QM/MM MD Understanding.” Chem J Chinese U 36(12):2491-2496 link
63. Longfei Li, Yinna Bai, Ming Lei,* Li Liu* (2015) ”Progress in Rubber Vulcanization Accelerator.” Prog Chem 10:1500-1508 link(Review in Chinese)
62. Xuelu Ma, Ming Lei,* Shubin Liu* (2015) ”Homolytic or Heterolytic Dihydrogen Splitting with Bimetallic Dinitrogen Complexes? A Computational Study.” Organometallics 34(7): 1255-1263 link
61. 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 57:143-155 link
60. 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 link
59. Hao Cao, Li Deng,* Ming Lei,* Fang Wang, Tianwei Tan (2014) “The Role of Temperature and Solvent on the Activity of Yarrowia Lipase 2: Insights From Molecular Dynamic Simulation.”  J Mol Catal B 109:101-108 link
58. 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  link
57. 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  link
56. 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 link download
55. Qintian Ma, Qingyuan Yang,* Aziz Ghoufi, Ke Yang, Ming Lei, Gerard Ferey, Chongli Zhong, Guillaume Maurin* (2014) ”Guest-modulation of the mechanical properties of flexible porous metal–organic frameworks.” J Mater A 2: 9691-9698 link
54. Lijun Zhao, Ming Lei* (2014) ”Progress in computational chemical studies on transthyretin.” Prog Chem 26(1):193-202  (Review,  in Chinese) link download
53. Xin Zhang, Ming Lei* (2013) ”Which is the Proton-shuttle in Isoxanthopterin Deaminase? QM/MM MD Understanding.” J Theor Comput Chem 12(8):1341002  DOI: 10.1142/S0219633613410022 link
52. 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(12):1083-1086link
51. Lijun Zhao, Liangren Zhang, Ming Lei* (2013). ”A 3D-QSAR and Docking Study on Transthyretin Amyloidgenesis Inhibitors.” Sci China Chem 56(11):1550-1563 link download
50. Xuelu Ma, Yanhui Tang, Ming Lei*  (2013) ”Mechanistic Studies on the Carboxylation of Hafnocene and Aansa-zirconocene Dinitrogen Complexes with CO2.” Organometallics 32(23):7077-7082 link
49. Xuelu Ma, Ming Lei* (2013) ”Progress in Dinitrogen Fixation Activated by Binuclear Transition-Metal Complexes.”  Prog Chem 25(8):1325-1333  (Review, in Chinese) link download
48. 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 link
47. 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 ( Co-first author) link
46. 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  link
45. 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 link
44. 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. 2012, 14 (17): 6003-6012  link
43. Wenchao Zhang, Yanhui Tang, Ming Lei,* Keiji Morokuma, Djamaladdin G. Musaev* (2011)  “Ditantalum Dinitrogen complex: On reaction of H2molecule 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): 9481–9490 link
42. 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 link

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