Publications: 2021-2025
| 209. Weide Chen, Shilong Li, Yanhui Tang, Min Pu, Ming Lei* (2026) “A First-Principles Study on the Uptake of Uranium from Seawater in Dimethylglyoxime-Intercalated Layered Double Hydroxides.” Langmuir, **(**): **** DOI: 10.1021/acs.langmuir.6c02290 Link |  |
| 208. Qiushan Gao‡, Qiong Peng‡, Shengquan Liu, Huanfeng Jiang, Ming Lei*, Wanqing Wu* (2026) “Palladium-catalyzed [2+1+1+1] Tandem Cyclization for the Assembly of 1,3-diaryl-2,5-diaminopyrroles.” Chin. Chem. Lett., **(**): **** DOI: 10.1016/j.cclet.2026.113226 (‡ equal contribution) Link |  |
| 207. Hongru Chen‡, Hongyuan Fu‡, Xiaofan Shi‡, Shichao Wu‡, Pinyu Chen, Zhengkai Li, Ming Zhang, Mingyang Cui, Fanchang Meng, Shixin Meng, Lingwei Xue, Yuze Lin, Zitong Liu, Xugang Guo, Ming Lei, Zhi-Guo Zhang*, Yongfang Li (2026) “Click-like Aldol Polycondensation in Air For Plastic Electronics And Beyond.” Nat. Commun., 17: 7288 (‡ equal contribution) Link |  |
| 206. Xiaofan Shi, Qiong Peng, Taiming Bai, Zhihua Wang*, Yanhui Tang*, Ming Lei* (2026) “Mechanisms of Cobalt-catalyzed Asymmetric Hydrogenation of Multi-substituted α,β-unsaturated Carboxylic Acids.” J. Catal., 459(2026): 116920 Link |  |
| 205. Hongyun Cui, Shilong Li, Yanhui Tang, Min Pu, Ming Lei* (2026) “Bimetal-Doped Boron Nitride Electrocatalyst for Nitrogen Reduction Reaction: A Theoretical Design.” Small, 22(29): e12833 Link |  |
| 204. Jianbo Yang, Zhewei Li, Ji Yang, Wenxuan Jia, Hongzhe Jia, Zhen Yao, Lijin Xu*, Ming Lei*, Jianliang Xiao* (2026) “Catalyst-free Reductive Amination of Carbonyls with Formic Acid/Triethylamine Enabled by Dimethyl Sulfoxide.” Tetrahedron, 196 (2026): 135251 Link |  |
| 203. Zhewei Li, Yanhui Tang, Ming Lei* (2026) “Unveiling the Mechanism of Pd-Catalyzed γ-Methylene C(sp³)-H Arylation of Carboxylic Acids.” ACS Catal., 16(4): 3442-3452 Link |  |
| 202. Shilong Li, Hongyun Cui, Yanhui Tang, Min Pu, Ming Lei* (2026) “Transition Metal-doped NiFe Layered Double Hydroxides as Bifunctional OER/ORR Electrocatalysts: DFT Calculation for Optimizing the Composition of Trimetallic Catalysts.” Int. J. Hydro. Ener., 203(2026): 153216 Link |  |
| 201. Taiming Bai, Ming Lei*, Hui Li* (2026) “Theoretical Insight: Dual Roles of Electron-Pair Donors and Acceptors in Activating and Mediating Iodine Atom Transfer.” Org. Chem. Front., 13(4): 1281-1291 Link |  |
| 200. Zhewei Li, Yanhui Tang, Ming Lei* (2025) “Unraveling the Role of Counter-Cations in the Pd-Catalyzed Carbox-ylic Acid C-H Activation.” Chem. Sci., 16(45): 21624-21632 Link |  |
| 199. Xiaoyan Jia‡, Shuo Zhang‡, Yue Zeng, Zhewei Li, Ganchun Wu, Ming Lei*, Liangbin Huang* (2025) “Regiodivergent Access to α- and β-Amino Acids via Solvent-Controlled Rh-Catalyzed Carboamidation of β,γ-Unsaturated Carboxylic Acids.” J. Am. Chem. Soc., 147(42): 38008-38020 (‡ equal contribution) Link |  |
| 198. Kangbo Wang, Shuo Zhang, Zhewei Li, Wei Li, Hexiang Qi, Yanhui Tang, Ming Lei* (2025) “A DFT Study on the Base-Catalyzed Allylic Rearrangement Reaction of Enol Phosphate.” RSC Adv., 15(42): 35175-35181 Link |  |
| 197. Wei Li, Zhewei Li, Shuo Zhang, Min Pu, Ming Lei* (2025) “Theoretical Study of Ru-Catalyzed Decarboxylative Heteroarylation of Aryl Carboxylic Acids.” J. Org. Chem., 90(37): 12940-12947 Link |  |
| 196. Taiming Bai, Ruiling Zhang, Ming Lei*, Hui Li* (2025) “Theoretical Study on an Excited-State Copper-Catalyzed [4 + 1] Cyclization Reaction for the Construction of α,β-Unsaturated-γ-Lactams via an Oxidative Radical-Polar Crossover Mechanism.” J. Org. Chem., 90(36): 12602-12609 Link |  |
| 195. Yangming Ding‡, Zhewei Li‡, Ming Lei*, Wentao Su, Tenglong Guo, Bo Zhang*, Shenglong Tian, Changzhi Li* (2025) “Production of Alkylpyrimidines from Lignin β-O-4 Model Compounds Induced by Rh-catalyzed Unconventional Dehydrogenation.” Chem. Synth., ***(**): ***-*** (‡ equal contribution) Link |  |
| 194. Hexiang Qi, Yangqiu Liu, Xiaofan Shi, Zhewei Li, Ming Lei* (2025) “Layered Molecular Editor for Automatic Construction of Chemical Structure Data Sets and Its Application.” J. Phys. Chem. A, 129(30): 6918-6929 Link |  |
| 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(9): 3392-3405 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 |  |
| 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 |  |