Full list

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.

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