Full list
| 187. Shilong Li, Caiwei Yue, Haohao Wang, Jirui Du, Hongyun Cui, Min Pu*, Ming Lei* (2025) “Transition Metal Doped into Layered Double Hydroxide as Efficient Electrocatalysts for Oxygen Evolution Reaction: A DFT Study.” Appl. Surf. Sci., 679(2025): 161233 Link |  |
| 186. Xiaofan Shi, Yaqi Zhao, Ying Zhou, Zhewei Li, Yanhui Tang, Hongyuan Fu, Yangqiu Liu, Zhi-Guo Zhang, Min Pu, Ming Lei* (2024) “The GaCl3-Catalyzed Knoevenagel Condensation To Achieve Acceptor-Donor-Acceptor Small-Molecule Acceptors: A DFT Mechanistic Study.” J. Org. Chem., 89(19): 14408-14417 Link |  |
| 185. Zhewei Li, Yanhui Tang, Ming Lei* (2024) “The Role of Ligands and Silver(I) Additives in the Ligand-Promoted Divergent α,β-Dehydrogenation of Aliphatic Acids.” ACS Catal., 14(19): 14263-14273 Link |  |
| 184. Liwei Zhou‡, Xiahong Chen‡, Qiong Peng‡, Zhiwei Li, Shujia Qiao, Guobo Deng, Yun Liang*, Ming Lei*, Yuan Yang* (2024) “A Cascade C(sp3)-H Annulation Involving C(alkyl),C(alkyl)-Palladacycle Intermediates.” Angew. Chem. Int. Ed., 63(45): e202412336 (‡ equal contribution) Link |  |
| 183. Bin Wang, Shubin Liu*, Ming Lei*, Frank De Proft* (2024) “Steric Effect and Intrinsic Electrophilicity and Nucleophilicity from a Conceptual Density Functional Theory and Information‐Theoretic Approach as Quantitative Probes of Chemical Reactions.” Chem. Eur. J., 30(54): e202401295 Link |  |
| 182. Zongying Zhang‡, Qiong Peng‡, Xiaofan Shi, He Niu, Peng Guo*, Zhewei Li, Mingfu Lyu*, Ming Lei* (2024) “A Theoretical and Experimental Study on the Degradation Mechanism of Polyglycolic Acid Under Acidic, Neutral, and Basic Conditions.” J. Applied Polymer Sci., 141(37): e55947 (‡ equal contribution) Link |  |
| 181. Irfan Ali Soomro*, Muhammad Nazim Lakhan, Abdul Hanan, Hamad Almujibah, Altaf Hussain, Abdul Hameed Pato, Mukhtiar Ahmed, Imran Ali Chandio, Saeed Ahmed Memon, Muhammad Umer, Faiza Bibi, Ming Lei* (2024) “2D MXenes as Electrode Materials for Metal-sulfur Batteries: A Review.” Mater. Today Phys., 45(2024): 101453 Link |  |
| 180. Bowen Yuan‡, Haohao Wang‡, Binbin Song, Zhe An*, Jian Zhang, Yanru Zhu, Xin Shu, Hongyan Song, Xu Xiang, Lirong Zheng, Ming Lei*, Jing He* (2024) “Targeted Activation of Alcoholic sp3 Cα-H by H-bonding Protection of O-H For The Hydroxyalkylation of N-heterocycles.” J. Catal., 433(2024): 115505 (‡ equal contribution) Link |  |
| 179. Jingjiao Liu, Jiaojiao Zhang, Min Sun, Hongming Li, Ming Lei*, Qigu Huang* (2024) “Ethylene/Polar Monomer Copolymerization by [N, P] Ti Complexes: Polar Copolymers with Ultrahigh-Molecular Weight.” ACS Omega, 9(13): 15030-15039 Link |  |
| 178. Yifan Ping*, Xiaofan Shi, Ming Lei*, Jianbo Wang* (2024) “Atroposelective Construction of Carbon-Boron Axial Chirality through Rh-Catalyzed [2+2+2] Cycloaddition.” ACS Catal., 14(7): 5064-5076 Link |  |
| 177. Shuo Zhang, Zhewei Li, Hexiang Qi, Yaqi Zhao, Yanhui Tang, Anqi Liu, Min Pu, Ming Lei * (2024) “Theoretical Study on Hydroformylation Catalyzed by Cationic Cobalt(II) Complex.” Dalton Trans., 53(12): 6660-6666 Link |  |
| 176. Jirui Du, Haohao Wang, Caiwei Yue, Irfan Ali Soomro, Min Pu*, Ming Lei* (2024) “Bimetallic Doped Graphite Carbon Nitride Electrocatalyst For Efficient Urea Synthesis.” Appl. Surf. Sci., 658(2024): 159854 Link |  |
| 175. Tian Ma, Haohao Wang, Jirui Du, Min Pu, Yanhui Tang, Zuoyin Yang*, Ming Lei* (2024) “Hydrogen Storage Performance of A New Two-dimensional B4N4 Monolayer Decorated with Li Atoms: A Density Functional Theory Study.” Int. J. Hydrogen Energy, 60(2024): 1383-1391 Link |  |
| 174. Yanhui Tang, Min Pu*, Ming Lei* (2024) “Cyclopentadienone Diphosphine Ruthenium Complex: A Designed Catalyst for the Hydrogenation of Carbon Dioxide to Methanol.” J. Org. Chem., 89(4): 2431-2439 Link |  |
| 173. Lin Zhang, Ming Lei*, Zexing Cao* (2024) “Hydroboration Reduction of CO2 Catalyzed by a Doubly Reduced Arylborane: DFT Insight into Double Active-Site and CO2 Self-Promoting Single Active-Site Mechanisms and Counterion Effects.” ACS Catal., 14(1): 344-354 Link |  |
| 172. Yunfan Yue, Tian Ma, Hexiang Qi, Yaqi Zhao, Xiaofan Shi, Yanhui Tang, Min Pu, Ming Lei* (2023) “The Theoretical Design of Manganese Catalysts with Si-N-Si-C-Si-C Six-membered Ring Core-based Bowl-shaped Quadridentate Ligand for the Hydrogenation of C=O/C=N Bonds.” Phys. Chem. Chem. Phys., 25(40): 27829-27835 Link |  |
| 171. Xianglin Luo‡, Zhewei Li‡, Yuzhen Zheng, Yueping Lin, Huanfeng Jiang, Lukas J. Gooßen*, Ming Lei*, Liangbin Huang* (2023) “Ligand-Enabled ortho-Arylation of (hetero)Aromatic Acids with 2,6-Disubstituted Aryl Halides.” ACS Catal., 13(18): 12104-12113 Link (‡ Co-first author) |  |
| 170. Haohao Wang, Caiwei Yue, Jirui Du, Min Pu, and Ming Lei* (2023) “First Principles Study on the Mechanism of Nitrobenzene Hydrogenation by a Ni1/CeO2-x(111) Single-Atom Catalyst.” J. Phys. Chem. C, 127(34): 16880-16890 Link |  |
| 169. Ziqiang Chen, Hexiang Qi, Haohao Wang, Caiwei Yue, Yangqiu Liu, Zuoyin Yang*, Min Pu, Ming Lei* (2023) “The Rational Design of High-performance Carbon-based Electrocatalysts for ORR Using Machine Learning.” Phys. Chem. Chem. Phys., 25(28): 18983-18989 Link |  |
| 168. Zhenli Luo‡, Zhewei Li‡, Haoqiang Zhao‡, Ji Yang, Lijin Xu*, Ming Lei*, Qinghua Fan, Patrick J. Walsh* (2023) “Borane-Catalyzed Tandem Cyclization/Hydrosilylation Towards Enantio- and Diastereoselective Construction of trans-2,3-Disubstituted-1,2,3,4-Tetrahydroquinoxalines.” Angew. Chem. Int. Ed., 62(32): e202305449 (‡ equal contribution) Link |  |
| 167. Yulan Dai, Zhewei Li, Min Pu, Ming Lei* (2023) “Understanding the Mechanism and Selectivity of 1,1-Diborylalkanes from Alkenes Catalyzed by Zirconium Complex.” Inorg. Chem., 62(27): 10854-10864 Link |  |
| 166. Fang Yu*, Tian Ma, Wenbin Liang, Ming Lei* (2023) “A DFT Mechanistic Study on the N-acyloxyamine-initiated Controlled Degradation of Polypropylene.” J. Applied Polymer Sci., 140(33): e54295 Link |  |
| 165. Dengyu Jin, Jinjiang Xu*, Haobin Zhang, Ming Lei*, Jie Sun* (2023) “Comparative Study of Experiments and Calculations on the Guest Molecules’ Escaping Mechanism of CL-20-Based Host-Guest Energetic Materials.” J. Phys. Chem. C, 127(24): 11641-11651 Link |  |
| 164. Jing Wen, Zhewei Li, Yanhui Tang, Min Pu*, Ming Lei* (2023) “Mechanistic Insight of Amides Formation from Aryl Epoxides and Amines Catalyzed by Ruthenium Pincer Complexes: A DFT Study.” Dalton Trans., 52(24): 8449-8455 Link |  |
| 163. Bin Wang, Chunying Rong*, Ming Lei*, Shubin Liu*, Frank De Proft* (2023) “Mechanistic Study and Conceptual Chemical Reactivity Analysis of Hydroboration of Carbon Dioxide Catalyzed by a Manganese(I)-PNP-Pincer Complex.” Inorg. Chem., 62(19): 7366-7375 Link |  |
| 162. Qaim Ali, Zhewei Li, Lin Zhang, Chenguang Luo, Min Pu, Ming Lei* (2023) “DFT Mechanistic Investigation on Manganese Pincer Complex Catalyzed Cross-coupling of Methanol with Benzyl Alcohol to Afford Methyl Benzoate.” Chem. Eur. J., 29(35): e202300565 Link |  |
| 161. Yangqiu Liu, Hexiang Qi, Ming Lei* (2023) “Improved Elastic Image Pair Method for Finding Transition States.” J. Chem. Theory Comput., 19(8): 2410-2417 Link |  |
| 160. Peihuan Zhang, Yue Zhu, Zhewei Li, Luocong Wang, Caiwei Yue, Ming Lei*, Min Pu* (2023) “Theoretical Study on Photothermal Properties of Azobenzene Sulfonate/Magnesium-Aluminum Hydroxide Composite Dye.” ACS Omega, 8(12): 11596–11606 Link |  |
| 159. Kai Jiang‡, Haohao Wang‡, Yi Xie, Huanfeng Jiang, Ming Lei*, Biaolin Yin* (2023) “Remote-Group-Assisted Facile Oxidative Arylation of Furans and Pyrroles.” ACS Catal., 13(6): 3520-3531 (‡ equal contribution) Link |  |
| 158. Xudong Sun‡, Xiaotong Yu‡, Yaqi Zhao‡, Lei Xing, Luxin Na, Zhuo Chen, Zhangping Xiao, Hong Dai, Jing Yu, Sijie Long, Quanxin Wang, Xiaofan Shi, Zhu Guan, Ming Lei*, Zhenjun Yang* (2023) “Cyclic Diguanylate Analogues: Facile Synthesis, STING Binding Mode and Anti-tumor Immunity Delivered by Cytidinyl/cationic Lipid.” Eur. J. Med. Chem., 247: 115053 (‡ equal contribution) Link |  |
| 157. Xuelu Ma*, Meng Li, Ming Lei* (2023) “Trinuclear Transition Metal Complexes in Catalytic Reactions.” Acta. Chim. Sin., 81(1): 84-99 (马雪璐*, 李蒙, 雷鸣* (2023) “三核过渡金属配合物在催化反应中的研究进展” 化学学报 81(1): 84-99) Link |  |
| 156. Hexiang Qi, Zhipeng Wang, Ding Peng, Fengze Han, Yangqiu Liu, Min Pu, Zuoyin Yang, Yaping Li, Sai An, Ming Lei* (2022) “Identification of Point Group of Molecules.” Univ. Chem., 37(12): 2112038 (祁鹤翔, 王智鹏, 彭鼎, 韩丰泽, 刘阳秋, 蒲敏, 杨作银, 李亚平, 安赛, 雷鸣* (2022) “分子点群的判别” 大学化学 37(12): 2112038) Link |  |
| 155. Qaim Ali, Yongyong Chen, Ruixue Zhang, Zhewei Li, Yanhui Tang, Min Pu, Ming Lei* (2022) “The Origin of Stereoselectivity in the Hydrogenation of Oximes Catalyzed by Iridium Complexes: A DFT Mechanistic Study.” Molecules, 27(23): 8349 Link |  |
| 154. Yulan Dai, Binfang Yuan, Zhewei Li, Lin Zhang, Longfei Li, Min Pu, Ming Lei* (2022) “Density Functional Theory Study on the H2-Acceptorless Dehydrogenative Boration of Alkenes Catalyzed by a Zirconium Complex.” J. Org. Chem., 87(24): 16632-16643 Link |  |
| 153. Baiyao Zhu‡, Zhewei Li‡, Fulin Chen‡, Wenfang Xiong, Xiaobin Tan, Ming Lei*, Wanqing Wu, Huanfeng Jiang* (2022) “Palladium-Catalyzed Oxidative Heck Reaction of Non-activated Alkenes Directed by Fluorinated Alcohol.” Chem. Commun., 58(91): 12688-12691 (‡ equal contribution) Link |  |
| 152. Lulu Zhang, Caiwei Yue, Lin Zhang, Peihuan Zhang, Luocong Wang, Ming Lei*, Min Pu* (2022) “A DFT Study on the Isomerization Mechanism of Azobenzene Derivatives on Silicon Substrate.” New J. Chem., 46(45): 21553-21559 Link |  |
| 151. Caiwei Yue, Luocong Wang, Haohao Wang, Jirui Du, Ming Lei*, Min Pu* (2022) “First Principles Study on the Electrocatalytic Oxygen Evolution Reaction on the (110) Surfaces of Layered Double Hydroxides.” J. Phys. Chem. C, 126(43): 18351-18365 Link |  |
| 150. Xuehui Liu, Haohao Wang, Weidan Li, Jiawen Chen, Jiaqi Fang, Xiaoying Yan, Shuo Mi, Song Hong, Ming Lei, Xiong Yin*, Lu Bai, Yanjun Guo*, Rui Xu, Zhihai Cheng*, Leyu Wang* (2022) “Molybdenum-Single Atom Catalyst for High-Efficiency Cobalt(III)/(II)-Mediated Hybrid Photovoltaics.” ACS Appl. Energy Mater., 5(10): 12991-12998 Link |  |
| 149. Peihuan Zhang, Zhewei Li, Yangqiu Liu, Fuxing Shi, Luocong Wang, Min Pu*, Ming Lei* (2022) “Hydride Relay Exchange Mechanism for the Heterocyclic C–H Arylation of Benzofuran and Benzothiophene Catalyzed by Pd Complexes.” J. Org. Chem., 87(19): 12997-13010 Link |  |
| 148. Haohao Wang, Fuxing Shi, Min Pu, Ming Lei* (2022) “Theoretical Study on Nitrobenzene Hydrogenation by N-Doped Carbon-Supported Late Transition Metal Single-Atom Catalysts.” ACS Catal., 12(18): 11518-11529 Link |  |
| 147. Xinyuan Liu‡, Fuxing Shi‡, Chaochao Jin, Binbin Liu, Ming Lei*, Jiajing Tan* (2022) “Stereospecific Synthesis of Monofluoroalkenes and Their Deuterated Analogues via Ag-Catalyzed Decarboxylation.” J. Catal., 413(2022): 1089-1097 (‡ equal contribution) Link FreeAccess |  |
| 146. Zhewei Li, Huili Zhang*, Tianwei Tan*, Ming Lei* (2022) “The Mechanism of Direct Reductive Amination of Aldehyde and Amine with Formic Acid Catalyzed by Boron Trifluoride Complexes: Insights from a DFT Study.” Catal. Sci. Tech., 12(18): 5679-5686 Link |  |
| 145. Fuxing Shi, Xiaochuan Ren, Haohao Wang, Min Pu, Li Liu*, Ming Lei* (2022) “Neutral Phosphine-Sulfonate Pd Complex-Catalyzed Copolymerization of 2-Methoxystyrene and Ethylene Polar Monomers: A DFT Mechanistic Study.” ACS Appl. Polym. Mater., 4(8): 5901-5908 Link |  |
| 144. Meng Li‡, Ruixue Zhang‡, Qiushan Gao, Huanfeng Jiang, Ming Lei*, Wanqing Wu* (2022) “Divergent Synthesis of Fused Tetracyclic Heterocycles from Diarylalkynes Enabled by the Selective Insertion of Isocyanide.” Angew. Chem. Int. Ed., 61(42): e202208203 (‡ equal contribution) Link |  |
| 143. Yangming Ding‡, Tenglong Guo‡, Zhewei Li‡, Bo Zhang*, Fritz E. Kühn, Chang Liu, Jian Zhang, Dezhu Xu, Ming Lei*, Tao Zhang, Changzhi Li* (2022) “Transition-Metal-Free Synthesis of Functionalized Quinolines by Direct Conversion of β-O-4 Linkages.” Angew. Chem. Int. Ed., 61(38): e202206284 (‡ equal contribution) Link |  |
| 142. Yangqiu Liu, Hexiang Qi, Ming Lei* (2022) “Elastic Image Pair Method for Finding Transition States on Potential Energy Surfaces Using Only First Derivatives.” J. Chem. Theory Comput., 18(8): 5108-5115 Link |  |
| 141. Hongyuan Fu, Jia Yao, Ming Zhang, Lingwei Xue, Qiuju Zhou, Shangyu Li, Ming Lei, Lei Meng, Zhi-Guo Zhang*, Yongfang Li (2022) “Low-cost Synthesis of Small Molecule Acceptors Makes Polymer Solar Cells Commercially Viable.” Nat. Commun., 13: 3687 Link |  |
| 140. Hexiang Qi, Yangqiu Liu, Min Pu, Zuoying Yang, Yaping Li, Ming Lei* (2022) “Construction and Practice of Molecular Point Group Virtual Laboratory.” Chin. J. Chem. Edu., 43(12): 104-113 (祁鹤翔, 刘阳秋, 蒲敏, 杨作银, 李亚平, 雷鸣* (2022) “分子点群虚拟仿真实验的建设与实践” 化学教育 43(12): 104-113) Link Cover |  |
| 139. Bo Zhang‡, Tenglong Guo‡, Zhewei Li‡, Fritz E. Kühn, Ming Lei, Zongbao K. Zhao, Jianliang Xiao, Jian Zhang, Dezhu Xu, Tao Zhang, Changzhi Li* (2022) “Transition-metal-free Synthesis of Pyrimidines from Lignin β-O-4 Segments via a One-pot Multi-component Reaction.” Nat. Commun., 13: 3365 (‡ equal contribution) Link |  |
| 138. Ying Zhou, Yaqi Zhao, Xiaofan Shi, Yanhui Tang, Zuoyin Yang*, Min Pu, Ming Lei* (2022) “Theoretical Study on the Hydrogenation of CO2 to Methanol Catalyzed by Ruthenium Pincer Complexes.” Dalton Trans., 51(26): 10020-10028 Link |  |
| 137. Chenxi Sheng, Zhewei Li, Min Pu*, Ming Lei* (2022) “Theoretical Study on the Mechanism of the Benzaldehydes Deoxyfluorination by Sulfuryl Fluoride and Tetramethylammonium Fluoride.” J. Phys. Org. Chem., 35(8): e4389 Link |  |
| 136. Yaqi Zhao, Lin Zhang, Yanhui Tang, Min Pu*, Ming Lei* (2022) “Theoretical Study on Asymmetric Ketone Hydrogenation Catalyzed by Mn Complexes: From the Catalytic Mechanism to the Catalyst Design.” Phys. Chem. Chem. Phys., 24(21): 13365-13375 Link |  |
| 135. Ming Lei‡, Xingyu Chen‡, Yingjie Wang‡, Liran Zhang, Hong Zhu*, Zhiqian Wang* (2022) “Homogeneous and Heterogeneous Pd-Catalyzed Selective C–P Activation and Transfer Hydrogenation for “Group-Substitution” Synthesis of Trivalent Phosphines.” Org. Lett., 24(15): 2868-2872 (‡ equal contribution) Link |  |
| 134. Luocong Wang, Zhewei Li, Caiwei Yue, Peihuan Zhang, Ming Lei*, Min Pu* (2022) “Theoretical Study on the Isomerization Mechanism of Azobenzene Derivatives under Electric Field.” Acta Chim. Sinica, 80(6): 781-787 (王珞聪, 李哲伟, 岳彩巍, 张培焕, 雷鸣*, 蒲敏* (2022) “电场下偶氮苯衍生物分子顺反异构化反应机理的理论研究” 化学学报 80(6): 781-787) Link |  |
| 133. Lin Zhang, Yaqi Zhao, Chong Liu, Min Pu, Ming Lei*, Zexing Cao* (2022) “Hydroboration of CO2 to Methyl Boronate Catalyzed by a Manganese Pincer Complex: Insights into the Reaction Mechanism and Ligand Effect.” Inorg. Chem., 61(14): 5616–5625 Link |  |
| 132. Zhuo Quan, Li Mao, Yi-Qi Tang, Ming Lei, Ben-Zhan Zhu*, Ya-Jun Liu* (2022) “Mechanistic Investigation of H2O2-dependent Chemiluminescence from Tetrabromo-1,4-Benzoquinone.” ChemPhysChem, 23(5): e202100885 Link |  |
| 131. Rui Wang, Yangqiu Liu, Qianyue Wang, Lin Zhang, Zhewei Li, Min Pu*, Ming Lei* (2021) “The Role of AQ in the Regioselectivity of Strong Alkyl C–O Bond Activation Catalyzed by Pd(OAc)2: A Density Functional Theory Mechanistic Study.” Inorg. Chem., 60(23): 17555–17564 Link |  |
| 130. Chong Liu, Lin Zhang, Longfei Li*, Ming Lei* (2021) “Theoretical Design of a Catalyst with Both High Activity and Selectivity in C–H Borylation.” J. Org. Chem., 86(23): 16858–16866 Link |  |
| 129. Hong Yan*, Yi Yang, Tao Wang, Jun Lu, Jing He, Yongmei Chen, Jiaxi Xu, Shouli Bai, Zhihua Wang, Ming Lei (2021) “Promoting the Construction of First-Class Applied Chemistry Major by Optimizing the Elements of Students’ Cultivation.” Univ. Chem., 36(11): 2107085 (鄢红*, 杨屹, 王涛, 陆军, 何静, 陈咏梅, 许家喜, 白守礼, 王志华, 雷鸣 (2021) “着力优化育人要素，全面促进应用化学一流本科专业建设” 大学化学 36(11): 2107085) Link |  |
| 128. Yaqi Zhao, Lin Zhang, Zhewei Li, Min Pu*, Ming Lei* (2021) “Theoretical Study on the Mechanism of C-N and C-C Coupling to Form Indole Catalyzed by Pd(OAc)2.” Mol. Catal., 515: 111895 Link |  |
| 127. Yaqi Zhao, Lin Zhang, Min Pu*, Ming Lei* (2021) “A Phosphine-Free Mn(I)-NNS Catalyst For Asymmetric Transfer Hydrogenation of Acetophenone: A Theoretical Prediction.” Dalton Trans., 50(41): 14738-14744 Link |  |
| 126. Fuxing Shi, Xiaolin Li, Yinna Bai, Longfei Li, Min Pu, Li Liu*, Ming Lei* (2021) “Mechanism of the Zinc Dithiocarbamate-Activated Rubber Vulcanization Process: A Density Functional Theory Study.” ACS Appl. Polym. Mater., 3(10): 5188–5196 Link |  |
| 125. Haohao Wang, Wei Zhang, Yangqiu Liu, Min Pu*, Ming Lei* (2021) “First-Principles Study on the Mechanism of Nitrobenzene Reduction to Aniline Catalyzed by a N-Doped Carbon-Supported Cobalt Single-Atom Catalyst.” J. Phys. Chem. C, 125(35): 19171-19182 Link |  |
| 124. Ling Zhu‡, Lin Zhang‡, Zuoyin Yang, Min Pu*, Ming Lei* (2021) “Theoretical Study on the Hydroboration of α,β-Unsaturated Carbonyl Compounds Catalyzed by Metal-Free Complex and Subsequent C−C Coupling with Acetonitrile.” New J. Chem., 45(31): 14134-14140 (‡ co-first author) Link |  |
| 123. Yifan Ping, Rui Wang‡, Qianyue Wang‡, Taiwei Chang, Jingfeng Huo, Ming Lei*, Jianbo Wang* (2021) “Synthesis of Alkenylboronates from N-Tosylhydrazones through Palladium-Catalyzed Carbene Migratory Insertion.” J. Am. Chem. Soc., 143(26): 9769–9780 (‡ equal contribution) Link |  |
| 122. Yuting Tao, Jinjiang Xu, Haobin Zhang, Zuoyin Yang, Ming Lei*, Jie Sun*(2021) “Thermal Expansion Characteristic of a New Type High Energy Explosive ICM⁃101.” Chinese J. Energetic Materials, 29(7): 641-649 (陶玉婷, 徐金江, 张浩斌, 杨作银, 雷鸣*, 孙杰* (2021) “新型高能量密度炸药ICM-101的热膨胀特性” 含能材料 29(7): 641-649) Link |  |
| 121. Xin Xu‡, Lin Zhang‡, Haoqiang Zhao‡, Yixiao Pan, Jiajie Li, Zhenli Luo, Jiahong Han, Lijin Xu*, Ming Lei* (2021) “Cobalt(III)-Catalyzed Regioselective C6 Olefination of 2-Pyridones Using Alkynes: Olefination/Directing Group Migration and Olefination.” Org. Lett., 23(12): 4624–4629 (‡ Co-first author) Link |  |
| 120. Yuting Tao‡, Jinjiang Xu‡, Haobin Zhang, Shiliang Huang, Zuoyin Yang*, Jie Sun*, Ming Lei* (2021) “Experimental and Theoretical Study on the Growth of Plate-like β-HMX Crystals in the Hydroxylated Interlayer Space.” Phys. Chem. Chem. Phys., 23(21): 12340-12349 (‡ Co-first author) Link |  |
| 119. Xin Xu‡, Chenguang Luo‡, Haoqiang Zhao‡, Yixiao Pan, Xin Zhang, Jiajie Li, Lijin Xu*, Ming Lei*, Patrick Joseph Walsh* (2021) “Rhodium(III)‐Catalyzed C–H bond Functionalization of 2‐Pyridones with Alkynes: Switchable Alkenylation, Alkenylation/Directing Group Migration and Rollover Annulation.” Chem. Eur. J., 27(34): 8811-8821(‡ Co-first author) Link |  |
| 118. Lin Zhang, Min Pu, Ming Lei* (2021) “Hydrogenation of CO2 to Methanol Catalyzed by Manganese Pincer Complex: Insights on Mechanism and Solvent Effect.” Dalton Trans., 50(21): 7348-7355 Link |  |
| 117. Lin Zhang, Bin Wang, Yaqi Zhao, Min Pu, Shubin Liu*, Ming Lei* (2021) “Using Bases as Initiators to Isomerize Allylic Alcohols: Insights from Density Functional Theory Studies.” J. Phys. Chem. A, 125(11): 2316–2323 Link |  |
| 116. Peihuan Zhang, Yufeng Zhang, Zhewei Li, Yang Gao, Ming Lei, Zuoyin Yang, Min Pu* (2021) “Theoretical Investigation of Prolyl‐Histidine‐catalyzed Intermolecular Aldol Reaction.” J. Phys. Org. Chem., 34(8): e4203 Link |  |
| 115. Zhewei Li, Lin Zhang, Min Pu, Ming Lei* (2021) “Mechanistic Understanding on Base‐catalyzed Aldimine/Ketamine Condensations: An Old Story and A New Model.” Asian J. Org. Chem., 10(3): 634-641 Link |  |
| 114. Ju Wang*, Ming Lei*, Zhaoxu Wang, Yusheng Liu, Wenchang Zhuang, Wenyou Zhu (2021) “Methanol Oxidation over Rutile Au1@TiO2 Catalyst: Importance of Facets and Oxygen Vacancy.” Appl. Surf. Sci., 542 (2021): 148541 Link |  |
| 113. Lintao Bai, Mingkun Wang, Lin Zhang, Meijun Zhao, Mei Ren, Lirong Zheng, Ming Lei, and Heyun Shen* (2021) “Poly(Amino Acid) Coordination Nanoparticle as a Potent Sonosensitizer for Cancer Therapy.” ACS Appl. Bio Mater., 4(1): 881–889 Link |  |
| 112. Yinxing Zou‡, Zhewei Li‡, Yangqiu Liu, Ming Lei* (2021) “Is the Eclipsed Conformation of Ethane a Transition State?” Chin. J. Chem. Edu., 42(2): 80-83 (邹寅星‡, 李哲伟‡, 刘阳秋, 雷鸣* (2021) “重叠式乙烷构象是过渡态吗？” 化学教育 42(2): 80-83 (‡ Co-first author)) Link |  |
| 111. Xiaoliang Liu, Yangqiu Liu, and Ming Lei* (2021) “A Web-Based Point Group Teaching Platform (PGLite) in Structural Chemistry Course.” Univ. Chem., 36(2): 1912065 (刘晓亮, 刘阳秋, 雷鸣* (2021) “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 36(2): 1912065) Link |  |
| 110. Xiaomin Hu, Yutian Yu, Siyu Chen, Ming Lei, Min Pu, Zuoyin Yang* (2020) “Hydrogen Bond Cooperative Effect in Single Cage Water Clusters.” Chin. J. Struct. Chem., 39(7): 1213-1225 Link |  |
| 109. Ruiqin Ding‡, Jinjiang Xu‡, Yuting Tao, Jie Sun*, Ming Lei* (2020) “Experimental and Theoretical Study on the Stability of CL-20 Based Host-Guest Energetic Materials.” J. Phys. Chem. A, 124(31): 6389–6398 (‡ Co-first author) Link |  |
| 108. Wenfang Xiong‡, Fuxing Shi‡, Ruixiang Cheng, Baiyao Zhu, Lu Wang, Pengquan Chen, Hongming Lou, Wanqing Wu, Chaorong Qi*, Ming Lei*, Huanfeng Jiang* (2020) “Palladium-Catalyzed Highly Regioselective Hydrocarboxylation of Alkynes with Carbon Dioxide.” ACS Catal., 10(14): 7968–7978 (‡ Co-first author) Link |  |
| 107. Yangqiu Liu, Xin Yue, Longfei Li, Zhewei Li, Lin Zhang, Min Pu, Zuoyin Yang, Chao Wang, Jianliang Xiao*, Ming Lei* (2020) “Asymmetric Induction with a Chiral Amine Catalyzed by a Ru-PNP Pincer Complex: Insight from Theoretical Investigation.” Inorg. Chem., 59(12): 8404–8411 Link |  |
| 106. 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, 36(21): 5891–5901 Link |  |
| 105. 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., 59(28): 11408-11415 Link RelatedNews(Chinese) |  |
| 104. Zhewei Li, Qianyue Wang, Min Pu*, Zuoyin Yang, Ming Lei* (2020) “Theoretical Study on Nitrogenous Heterocyclic Assisted Aldimine Condensation.” Acta Chim. Sinica, 78(5):437-443 (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 78(5):437-443) Link |  |
| 103. Ming Lei*, Zuoyin Yang, Yaping Li, Min Pu (2020) “Online Teaching of Structural Chemistry Course Based on “1 + 2” Platform.” Univ. Chem., 35(5):98-103 (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 35(5):98-103) Link |  |
| 102. 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 |  |
| 101. Chenguang Luo, Longfei Li, Xin Yue, Pengjie Li, Lin Zhang, Zuoyin Yang, Min Pu, Zexing Cao*, 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 |  |
| 100. Chenguang Luo, Lin Lu, Lin Zhang, Zuoyin Yang, Min Pu, Biaolin Yin,* 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, 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,* 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, 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, 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, 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 Link |
| 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 Link |
| 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 Link |  |
| 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 Link |
| 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 Link |
| 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 Link |  |
| 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 Link |  |
| 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 Link |  |
| 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 Link |
| 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 Link |  |
| 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 Link |  |
| 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 Link |  |
| 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 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.” Biophysical Journal 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. Sin., 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. Sin., 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.” J. 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.” Chem. J. Chinese Univ., 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.” J. Chem. Phys., 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 Phys-Chim Sin., 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.” J. 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.” Chem. Res. Chinese Univ., 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 Sci. 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.” J. Chem. Phys., 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.” Chem. J. Chinese Univ., 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 J. Chem. Phys., 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 Chem. Lett., 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.” J. Mol. Struct. (Theochem), 370: 55-63. |