Publications: 2021-2025
| 193. Hongyun Cui, Shilong Li, Jirui Du, Haohao Wang, Ning Ma, Min Pu, Ming Lei* (2025) “Theoretical Design and Screening of Bimetal-doped Graphite Nitride Electrocatalysts for Nitrogen Reduction Reaction.” Chem. Mater., 37(**): *** DOI://10.1021/acs.chemmater.5c00207 Link |  |
| 192. Xiaofan Shi, Ling Zhu, Lin Zhang, Zuoyin Yang, Min Pu, Ming Lei* (2025) “The Origin of Enantioselectivity of Aryl Terminal Alkenes Hydroboration Catalyzed by Cobalt Complex: A Density Functional Theory (DFT) Study.” Org. Lett., 27(15): 3930-3935 Link |  |
| 191. Yaping Li, Sai An, Aiqing Cao, Shilong Li, Ming Lei* (2025) “he Application of Molecular Simulation Software in Structural Chemistry Education: First-Principles Calculation of NiFe Layered Double Hydroxide.” Univ. Chem., 40(3): 160-170 (李亚平, 安赛, 曹爱青, 李世龙, 雷鸣* (2025) “分子模拟软件在结构化学课程教学中的应用—NiFe水滑石电催化OER第一性原理计算” 大学化学 40(3): 160-170) Link |  |
| 190. Ying Gai, Shilong Li, Haohao Wang, Min Pu, Ming Lei* (2025) “The First-Principles Study on the Mechanism of the RWGS Reaction Catalyzed by Pt1@CeO2-x(110) Single-Atom Catalyst.” ChemCatChem, 17(8): e202500027 Link |  |
| 189. Haohao Wang, Min Pu, Ming Lei* (2025) “Theoretical Study on Nitrobenzene Hydrogenation to Aniline Catalyzed by M1/CeO2-x(111) Single-atom Catalysts.” Phys. Chem. Chem. Phys., 27(9): 4829-4836 Link |  |
| 188. Lin Zhang, Ming Lei*, Zexing Cao* (2025) “The Crucial Role of Lewis Basicity of N-Heterocyclic Carbenes in the CO2 Hydroboration Reduction: Comprehensive Insights from Density Functional Theory Calculations and Microkinetic Simulations.” ACS Catal., 15(4): 2772-2784 Link |  |
| 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 |  |
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