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108. Wei Zhang, Min Pu, Ming Lei* (2020) “Theoretical Studies on Stability and Reactivity of Metals Doped CeO2(100) surface: Towards H2 Dissociation and Oxygen Vacancy Formation.” Langmuir, DOI: 10.1021/acs.langmuir.0c00644 Link
107. Yinxing Zou‡, Zhewei Li‡, Yangqiu Liu, Ming Lei* (2020) “Is the Eclipsed Conformation of Ethane a Transition State?” Chin. J. Chem. Edu., DOI: 10.6023/A19110413 (邹寅星‡, 李哲伟‡, 刘阳秋, 雷鸣* (2020) “重叠式乙烷构象是过渡态吗?” 化学教育 DOI: 10.6023/A19110413 (‡ Co-first author)) Link
106. Kun Wang, Lin Zhang, Weijun Tang, Huaming Sun, Dong Xue, Ming Lei, Jianliang Xiao, Chao Wang* (2020) “Asymmetric Guerbet Reaction to Access Chiral Alcohols.” Angew. Chem. Int. Ed., DOI: 10.1002/anie.202003104 Link
105. Zhewei Li, Qianyue Wang, Min Pu*, Zuoyin Yang, Ming Lei* (2020) “Theoretical Study on Nitrogenous Heterocyclic Assisted Aldimine Condensation.” Acta Chim. Sinica, DOI: 10.6023/A19110413 (李哲伟, 王骞阅, 蒲敏*, 杨作银, 雷鸣* (2020) “含氮杂环协助的醛胺缩合反应机理的研究” 化学学报 DOI: 10.6023/A19110413) Link
104. Ming Lei*, Zuoyin Yang, Yaping Li, Min Pu (2020) “Online Teaching of Structural Chemistry Course Based on “1 + 2” Platform.” Univ. Chem., DOI: 10.3866/PKU.DXHX202003078 (雷鸣*, 杨作银, 李亚平, 蒲敏 (2020) “基于“1 + 2”模式的结构化学课程在线教学实践” 大学化学 DOI: 10.3866/PKU.DXHX202003078) Link
103. Xiaomin Hu, Yutian Yu, Siyu Chen, Ming Lei, Min Pu, Zuoyin Yang* (2020) “Relationship between types of central water molecule pairs in single cage water cluster.” J. Mol. Sci., 36(171):30-34 (胡晓敏, 余雨田, 陈思宇, 雷鸣, 蒲敏, 杨作银* (2020) “单笼形水分子簇中心水分子对类型关系” 分子科学学报 36(171):30-34) Link
102. Chenguang Luo, Longfei Li, Xin Yue, Pengjie Li, Lin Zhang, Zuoyin Yang, Min Pu, Zexing Cao*, and Ming Lei* (2020) “pH-Dependent transfer hydrogenation or dihydrogen release catalyzed by a [(h6-arene)RuCl(k2-N,N-dmobpy)]+ complex: a DFT mechanistic understanding.” RSC Adv., 10:10411–10419  Link
101. Xiaoliang Liu, Yangqiu Liu, and Ming Lei*(2020) “A Web-Based Point Group Teaching Platform (PGLite) in Structural Chemistry Course.” Univ. Chem., 35:0001-0009 (刘晓亮, 刘阳秋, 雷鸣* (2020) “结构化学课程中基于网络的点群演示教学平台PGLite的开发与实践” 大学化学 35: 0001-0009) Link
100. Chenguang Luo, Lin Lu, Lin Zhang, Zuoyin Yang, Min Pu, Biaolin Yin,* and Ming Lei*(2020) “Transition-Metal-Free Polycyclic Indoles Formation via A Free Radical Pathway: A Computational Mechanistic Study.” Thero. Chem. Acc., 43 Link
99. Ju Wang,* Wei Zhang, Wenyou Zhu, Wenchang Zhuang, and Ming Lei (2020) “Rutile TiO2 supported single atom Au catalyst: A facile approach to enhance methanol dehydrogenation.” Mol. Catal., 482:110670 Link
98. Ruiqin Ding, Yuting Tao, Jinjiang Xu, Jie Sun,* and Ming Lei* (2020) “Review on Crystal Structure and Properties of Energetic Compound CL-20 and Its Cocrystals .” J. WuHan Univ. (Natural Sci. Ed.), 1:23-31 (丁瑞琴, 陶玉婷, 徐金江, 孙杰,* 雷鸣*  (2020) “含能化合物C L-20及其共晶的结构及性能研究进展”  武汉大学学报(理学版)  1:23-31) Link
97. Zheliang Cao, Wei Zhang, Ruiqin Ding, Ju Wang, Min Pu, Zuoyin Yang, and Ming Lei* (2020) “The reaction paths of CH2O decomposition on CuO(111) surface: A DFT study.” J. Phys. Org. Chem., 33(1):e4017 Link
96. Yangqiu Liu, Xin Yue, Chenguang Luo, Lin Zhang, and Ming Lei* (2019) “Mechanisms of Ketone/Imine Hydrogenation Catalyzed by Transition-Metal Complexes.” Energy Environ. Mater., 2(4):292-312 Link
95. Lin Zhang, Wei Zhang, Xin Yue, Pengjie Li, Zuoyin Yang, Min Pu, and Ming Lei* (2019 ) “Theoretical Study on Mechanism of CO2 Hydrogenation to Formic Acid Catalyzed by Manganese Complex.” Chem. J. Chinese Univ., 40(9):1911-1917. Link
94. Qianyue Wang, Longfei Li, Pengjie Li, Xin Yue, Zuoyin Yang, Min Pu,Ming Lei* (2019) “Ruthenium-catalyzed deoxygenative hydroboration of carboxylic acids: a DFT mechanistic study.” New J. Chem., 43:11493-11496 Link
93. Xin Yue, Longfei Li, Pengjie Li, Chenguang Luo, Min Pu, Zuoyin Yang, Ming Lei* (2019) “A Computational Study on Iridium‐Catalyzed Production of Acetic Acid from Ethanol and Water Solution.” Chinese J. Chem., 37 (9):883–886 Link InsidecoverStory
92. Miao Xiao,# Xin Yue,# Ruirui Xu, Weijun Tang, Dong Xue, Chaoqun Li, Ming Lei,* Jianliang Xiao,* Chao Wang* (2019) “Transition‐Metal‐Free Hydrogen Autotransfer: Diastereoselective N‐Alkylation of Amines with Racemic Alcohols.” Angew. Chem. Int. Ed., 58 (31):10528-10536 (# Co-first author) Link BackcoverStory
91. Wei Zhang, Xuelu Ma, Hai Xiao, Ming Lei,* Jun Li* (2019) “Mechanistic Investigations on Thermal Hydrogenation of CO2 to Methanol by Nanostructured CeO2(100): The Crystal-Plane Effect on Catalytic Reactivity.” J. Phys. Chem. C, 123 (18):11763–11771 Link
90. Qinghong Xu, Jiali Liang, Xu Teng, Xin Yue, Ming Lei, Caifeng Ding, Chao Lu* (2019) ”Rapid screening of the hydrogen bonding strength of radicals by electrochemiluminescent probes.” Chem. Commun., 55:5563-5566 Link
89. Lin Lu, Chenguang Luo, Hui Peng, Huanfeng Jiang, Ming Lei, Biaolin Yin* (2019) ”Access to Polycyclic Sulfonyl Indolines via Fe(II)-Catalyzed or UV-Driven Formal [2+2+1] Cyclization Reactions of N-((1H-indol-3-yl)methyl)propiolamides with NaHSO3.” Org. Lett., 21 (8):2602–2605
88. Jialuo She, Xiangfeng Lin, Zaihui Fu,* Jianwei Li,* Senpei Tang, Ming Lei, Xin Zhang, Chao Zhang, Dulin Yin (2019) “HCl and O2 co-activated bis(8-quinolinolato) oxovanadium(IV) complexes as efficient photoactive species for visible light-driven oxidation of cyclohexane to KA oil.” Catal. Sci. Tech., 9: 275–285
87. Jialing Ma, Hui Zhang, Xin Zhang,* Ming Lei* (2019) “3D-QSAR studies of D3R antagonists and 5-HT1AR agonists.” J. Mol. Graph. Model., 86:132-141
86. Pei-Huan Zhang, Min Pu,* Yang Gao, Yu-Feng Zhang, Ming Lei, Zuo-Yin Yang (2018) “Theoretical Study of the Histidine-catalyzed Asymmetric Aldol Reaction of Acetone and Benzaldehyde.” J. Phys. Chem. A, 122(39): 7842–7851
85. Yutian Yu, Xiaomin Hu, Ming Lei, Zuoying Yang* (2018). “The relationship between water molecule pairs and hydrogen bond energy in cage hydration clusters.” Journal of Beijing Univ. of Chem. Tech., 45(6): 6-12
84. Pengjie Li, Longfei Li, Xin Yue, Qianyue Wang, Min Pu, Zuoyin Yang, Ming Lei* (2018) “1,2 addition or cycloaddition of allenes by a dihafnium μ−Nitrido complex? A DFT study.” J. Organomet. Chem., 874: 101-105
83. Longfei Li, Ming Lei,* Li Liu,* Yaoming Xie, Henry F. Schaefer III* (2018) “Metal–Substrate Cooperation Mechanism for Dehydrogenative Amidation Catalyzed by a PNN-Ru Catalyst.” Inorg. Chem., 57 (15): 8778–8787
82. Longfei Li, Ming Lei,* Yaoming Xie, Frank Weinhold, Henry F. Schaefer III* (2018) “Quantitative Theoretical Predictions and Qualitative Bonding Analysis of the Divinylborinium System and Its Al, Ga, In, and Tl Congeners.” Inorg. Chem., 57(13): 7851–7859
81. Chen-Xi Wang, Min Pu,* Pei-Huan Zhang, Yang Gao, Zuo-Yin Yang, Ming Lei (2018) “Structure Simulation and Host–Guest Interaction of Histidine-Intercalated Hydrotalcite–Montmorillonite Complex.” Minerals, 8, 198 DOI:10.3390/min8050198
80. Wei Zhang, Yiwei Zhang, Hui Li, Ming Lei* (2018) ” Theoretical Study on the Formation Mechanism of Catalytic Active Components in Suzuki-Miyaura Cross-Coupling Reaction Catalyzed by Transition Metal Cobalt Complexes.” Chem. J. Chinese Univ., 39(4): 721-728
79. Longfei Li, Huajie Zhu, Li Liu, Datong Song,* Ming Lei* (2018) “A Hydride-Shuttle Mechanism for the Catalytic Hydroboration of CO2.” Inorg. Chem., 57: 3054−3060
78. Pengjie Li, Yanxia Xi, Longfei Li, Hui Li, Wen-Hua Sun,* Ming Lei* (2018) “A DFT study on ring-opening polymerization of e-caprolactone initiated by Mg and Al complexes.” Inorg. Chim. Acta, 477(2018): 34-39
77. Hai-Xia Wang*,Wan-Qin Wang, Min Pu, Ming Lei, Xiang-Dong Wang (2017) “The Application of Flipped Classroom Mode in the Experimental Teaching of Photometric Determination of Iron.” Univ. Chem., 32(6): 13-17 (王海霞*, 王婉秦, 蒲敏, 雷鸣, 王向东 (2017) “翻转课堂模式在光度法测铁实验教学中的应用” 大学化学 32(6): 13-17 Link
76. Longfei Li, Ming Lei,* Shigeyoshi Sakaki* (2017) “DFT Mechanistic Study on Alkene Hydrogenation Catalysis of Iron Metallaboratorene: Characteristic Features of Iron Species.” Organometallics, 36(18): 3530–3538  link
75. Longfei Li, Ming Lei,* Yaoming Xie, Henry F. Schaefer III,* Bo Chen, Roald Hoffmann* (2017) “Stabilizing a different cyclooctatetraene stereoisomer.” Proc. Natl. Acad. Sci. USA, 114(37): 9803-9808 link
74. Xuelu Ma, Ming Lei* (2017) ”Mechanistic Insights into the Directed Hydrogenation of Hydroxylated Alkene Catalyzed by Bis(phosphine)cobalt Dialkyl Complexes.” J. Org. Chem., 82(5): 2703-2712 link
73. Jing Wang, Lei He, Feng Nan, Fan Wang, Hongming Li, Jingjiang Wang, Dong Liu, Ming Lei, Longfei Li, Qigu Huang,* Wantai Yang (2017) ”Investigation on terpolymer of ethylene/propylene/ω-bromo-α-olefins catalyzed by titanium complexes.” J. Mater. Sci., 52(10):5981-5991 link
72. Hao Cao, Yang Jiang, Haiyang Zhang, Kaili Nie, Ming Lei, Li Deng,* Fang Wang, Tianwei Tan* (2017) ”Enhancement of methanol resistance of Yarrowia lipolytica lipase 2 using β-cyclodextrin as an additive: Insights from experiments and molecular dynamics simulation.” Enzyme Microb. Tech., 96:157–162 link
71. Hao Cao, Meng Wang, Kaili Nie, Xin Zhang, Ming Lei, Li Deng,* Fang Wang, Tianwei Tan (2017) ”β-cyclodextrin as an additive to improve the thermostability of Yarrowia lipolytica Lipase 2: Experimental and simulation insights.” J. Taiwan Inst. Chem. E, 70:49-55 link
70. Yanxia Xi, Natesan Mannangatti Rajendran, Wenjuan Zhang, Yang Sun, Ming Lei, Wen-Hua Sun* (2016) ”Quinolyl-amidinates Chelating Bimetallic Magnesium and Mononuclear Aluminum Complexes for ε-Caprolactone Polymerization.” ChemistrySelect 1: 5660-5665 link
69. Hui Li, Xuelu Ma, Baohua Zhang, Ming Lei* (2016) ”DFT Study on the Mechanism of Tandem Oxidative Acetoxylation/Ortho C–H Activation/Carbocyclization Catalyzed by Pd(OAc)2.” Organometallics 35(19): 3301-3310 link
68. Hui Li, Xuelu Ma, Ming Lei* (2016) ”Substituent Effects and Chemoselectivity in the Intramolecular Buchner Reaction of Diazoacetamide Derivatives Catalyzed by Di-Rh(II)-Complex .” Dalton Trans., 45: 8506-8612 link
67. Yiwei Zhang, Xuelu Ma, Xin Zhang,* Ming Lei*  (2016) ”Theoretical Study on N-N Activation by Thiolate-bridged Dinuclear Dinitrogen Transition-metal Complexes.” Acta Chim. Sinica, 74(4): 340-350 link
66. 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., 88: 142-154 link
65. 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.,  6: 4450-4457 link
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
41. Xin-Tian Feng, Jian-Guo Yu, Ruo-Zhuang Liu, Ming Lei, Wei-Hai Fang, Frank De Proft, Shubin Liu (2010) ”Why Iron? A Spin-Polarized Conceptual Density Functional Theory Study on Metal-Binding Specificity of Porphyrin.” J. Phys. Chem. A, 114(21):6342-6349 link
40. 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 link
39. 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 link
38. Xin-Tian Feng, Jian-Guo Yu, Ming Lei, Wei-Hai Fang, Shubin Liu (2009). “Toward Understanding Metal-Binding Specificity of Porphyrin: A Conceptual Density Functional Theory Study.” J. Phys. Chem. B, 113(40):13381-13389 link
37. 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 link
36. Yue Chen, Yanhui Tang, Shubin Liu, Ming Lei*, Weihai Fang* (2009). “Mechanism and Influence  of Acid in H2-hydrogenation of ketones catalyzed by η6-Arene/N-Tosylethylenediamine-Ruthenium(II).”  Organometallics 28(7):2078–2084 link
35. Yue Chen, Yanhui Tang, Ming Lei* (2009). “A Comparative Study on Hydrogenation of Ketone Catalyzed by Diphosphine-diamine Transition Metal Complexes using DFT Method.” Dalton Trans., 13:2359-2364 link
34. Ying Liu, Fang Wang, Tianwei Tan, Ming Lei (2008). “Rational Design and Study on Recognition Property of Paracetamol-Imprinted Polymer.” Appl. Biochem. Biotech., 160:328–342 link
33.Aiguo Zhong, Dingben Chen, Ming Lei*, Shubin Liu* (2008). ”Understanding the Role of Water in Promoting E-isomer Production and Photochromism of Solid Schiff Base: A DFT and TD-DFT Study.” J. Theor. Comp. Chem., 7(5): 1071-1084 link
32. 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 link
31. 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 link
30. Guilei Wang, Yue Chen, Aiguo Zhong, Hongguang Du, Ming Lei* (2008). “A DFT Study on Formation of Bisaryloxime Ether from Benzaldehyde and Phenoxyamine.” Chem. Lett., 37(6): 656-657 link
29. Houfang Wang, Yanhui Tang*, Ming Lei* (2007). “Models for binding cooperativities of inhibitors with transthyretin.” Arch. Biochem. Biophys., 466(1): 85-97 link
28. Ying Liu, Fang Wang, Tianwei Tan, Ming Lei (2007). ” Study of the properties of molecularly imprinted polymers by computational and conformational analysis.” Anal. Chim. Acta., 581: 137-146 link
27. Mingfeng Yang, Ming Lei, Boyan Yordanov, Shuanghong Huo (2006) “Peptide-plane can flip in two opposite directions: implication in amyloid formation of transthyretin.” J. Phys. Chem. B, 110: 5829-5833 ( Co first author) link
26. Mingfeng Yang, Ming Lei, Shuanghong Huo (2005) “Initial conformational changes of humantransthyretin under partially denaturing conditions.” Biophys. J., 89: 433-443 link
25. 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.” Journal of Structure Biology 148(2): 153-168 link
24. Hao Maorong, Feng Wenlin, Ji Yongqiang, Lei Ming (2004). “ IRC Analysis on the Reaction Paths for Methanol Carbonylation Catalyzed by Rh Complex.” Science in China (Series B) 47(1): 41-49.
23. Mingfeng Yang, Ming Lei, Shuanghong Huo (2003). “Why is Leu55–>Pro55 transthyretin variant the most amyloidogenic: insights from molecular dynamics simulation of transthyretin.” Protein Science(12): 1222-1231. link
22. Zhang Xinzhuang, Xu Zhengfeng., Ji Yongqiang, Feng WenLin, Lei Ming (2003). “Kinetics and ab initio studies of hydrogen abstraction reaction “HNCO+HCO -> NCO+CH2O”.” Chinese Journal of Chemical Physics 16(2): 94-98.
21. Yan Jianming, Lin Yuan, Wei Xianfu, Wang Yanqiao, Yang Lianming, Lei Ming(2002). “Evalution of charge transport for organic photoreceptor.” Information Recording Materials. 3(2):13-15
20. Li Huiyin, Feng Wenlin, Ji Yongqiang, Lei Ming (2002). “The reaction path and variational rate constant of the hydrogen abstraction reaction CH2O+O[3P] -> CHO+OH.” ACTA PHYS CHIM SIN 18(5): 446-450.
19. Ji Yongqiang, Feng Wenlin, Xu Zhengfeng, Lei Ming (2002). “MP2 and QCISD study of hydrogen transfer reaction path of the reaction HNCO with carbon-hydrogen radicals CHx (x=1 ~ 3).” ACTA CHIM SINICA 60(7): 1167-1172.
18. Ji Yongqiang, Feng Wenlin, Xu Zhengfeng, Lei Ming (2002). “Ab initio study on the mechanism of reaction HNCO+NH2.” Science in China (Series B) 45(4): 365-372.
17. 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.
16. Ji Yongqiang, Feng Wenlin, Xu Zhengfeng, Lei Ming, Hao Maorong (2001). “CH3NO2+X(X = H, OH, CH3, CH2[3B1],O[3P])-> CH2NO2+XH- Transition states structures and potential barriers DFT study of absorption hydrogen reaction.” ACTA CHIM SINICA 59(12): 2099-2104.
15. Ji Yongqiang, Feng Wenlin, Xu Zhengfeng, Lei Ming (2001). “Theoretical study of molecular interaction between [CH3ONO2]H+ and R-OH.” Journal of Beijing Univ. of Chem. Tech. 28(4): 66-69.
14. Lei Ming*, Feng Wenlin, Xu Zhenfeng (2001). “Theoretical Study on the Mechanisms of Some Elementary Reactions Catalyzed by Modified Carbonyl Cobalt.” Chemical Journal of Chinese Universities 22(3): 455-459.
13. Li Yonghong, Hong Sanguo, Feng Wenlin, Lei Ming (2000). “Mechanism for isomerization of 3-hydroxy-2-pyridine imine.” ACTA PHYS CHIM SIN, 16(11): 992-996
12. Hongxin Huang, Xianbiao Zeng, Lei Ming (2000). “Surplus function variational quantum Monte Carlo approach: Excited state processing.” The Journal of Chemical Physics 112(12): 5257-5262.
11. Lei Ming*, Feng Wenlin, Xu Zhenfeng (2000). “Ab initio Study on the key reactions of hydroformylation cycle by carbonyl cobalt.” Acta Physico-Chimica Sinica 16(6): 522-526.
10. Lei Ming*, Feng Wenlin, Xu Zhenfeng (2000). “A Theoretical Investigation on Regioselectivity of Aromatic Ketones in the addition with Olefin catalyzed by RuH2(CO)(PH3)3.” Science in China (Series B) 43(4): 412-420.
9. Lei Ming*, Feng Wenlin, Xu Zhenfeng (2000). “A theoretical study on electronic and steric effects of phosphorus ligands in homogeneous catalysts.” Journal of Beijing Univ. of Chem. Tech. 27(2): 66-69.
8. 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.
7. Lei Ming*, Feng Wenlin, Xu Zhenfeng (2000). “Ab initio MO study of reaction mechanism for carbonyl migration of Co complex.” Chinese Science Bulletin 45(13): 1176-1178.
6. Hongxin Huang, Qingji Xie, Zexing Cao, Zelin Li, Zen Yue, Lei Ming (1999). “A novel quantum Monte Carlo strategy: Surplus function approach.” Journal of Chemical Physics 110(8): 3703-3707.
5. Wan Yan, Feng Wenlin, Lei Ming (1998). “A theoretical calculation of the rate constant for the isomerization from 1,2-butadiene to 1,3-butadiene.” Science in China (Series B) 14(1): 60-64.
4. Lei Ming*, Qian Yin, Wan Yan, Feng Wenlin (1998). “Theoretical Study on the thermal Isomerization from 1,2-Butadiene to 2-Butyne.” Chemical Journal of Chinese Universities 19(4): 586-590
3. Qian Ying, Feng Wenlin, Lei Ming, Wan Yan, Liu RuoZhuang (1997). “A mechanism study on D-A reaction between 1,3-cyclohexylene to propylnitrile.” Chinese Journal of Chemical Physics 10(6): 514-518.
2. Feng Wenlin, Lei Ming, Wanyan, Qianyin (1997). “Theoretical study on the thermal isomerization from 1,2-butadiene to 1,3-butadiene.” Chinese Chemical Letters 8: 71-72.
1. Hongxin Huang, Zexing Cao, Ming Lei (1996). “Self-optimizing diffusion quantum Monte Carlo calculation: the singlet-triplet splitting in CH2.” Journal of Molecular Structure (Theochem) 370: 55-63.

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