Publications: 2021-2025

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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

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