个人简历

EMPLOYMENT HISTORY\r
Beijing University of Chemical Technology (BUCT):\r
Jan., 2015 – present Professor in College of Science of BUCT\r
Nov., 2005 – Dec., 2014 Associate Professor in College of Science of BUCT\r
July, 2011 – July, 2012 Deputy Dean of Graduate School of BUCT\r
Nov., 2008 – July, 2011 Deputy Director of International Exchanges&Cooperation Department of BUCT\r
July, 2000 – Oct., 2005 Lecturer in Department of Applied Chemistry of BUCT\r
\r
EDUCATION\r
Feb. 2016 – March, 2016 Visiting Professor in Department of Chemistry in Princeton University(Princeton, NJ, USA).\r
July, 2014 – Sept., 2014 Visiting Professor in Fukui Institute of Fundamental Chemistry in Kyoto University (Kyoto, Japan).\r
July, 2008 – Sept., 2008 Visiting Professor in Cherry L. Emerson Center in Emory University(Atlanta, GA, USA).\r
Jan., 2002 – Jan., 2005 Postdoctoral Research Associate in Biophysical and Computational Chemistry in Clark University (Worcester, MA, USA), Supervisor: Prof.Shuanghong Huo\r
Sept., 1997 – June, 2000 Ph. D in Applied Chemistry (Computational Chemistry) in Beijing University of Chemical Technology (Beijing, China), Advisor: Prof.Wenlin Feng\r
Sept., 1994 – June, 1997 M.S. in Applied Quantum Chemistry (Computational Chemistry) in Beijing Normal University (Beijing, China), Advisor: Prof. Wenlin Feng\r
Sept., 1990 – June, 1994 B.S. in Chemistry in Hunan Normal University (Changsha City, Hunan Province)

研究领域

"""""有机金属催化反应的理论研究\r
采用理论与计算化学研究方法，系统研究有机金属化合物催化小分子活化反应、C-H键活化及不对称反应的机理研究，包含氢气、氮气、二氧化碳、烯烃等小分子的活化反应，涉及到取代、迁移插入、氢转移、氧化加成/还原性消除、转位和亲核加成等各类基本反应，梳理有机金属催化反应机理，揭示反应的分子机制，讨论溶剂等因素对催化反应的影响，利用配体的化学信息建立了可靠的定量结构-性能关系(QSPR)模型，基于反应机理改性和设计具有较高活性和对映体选择性的新型骨架过渡金属催化剂（此研究方向由国家自然科学基金资助，批准号：21672018，2161101308，21373023，21072018 )。\r
\r
表面催化反应的理论研究\r
采用理论与计算化学方法研究多相催化反应，构建符合真实反应过程的多尺度的多相催化反应模型，计算真实环境下的多相催化反应的反应路径，确定催化活性中心，模拟探索多相催化反应的活性描述数据，揭示催化反应机理和催化材料构效关系，发展多相催化理论。面向小分子活化与能源催化，为实验上有针对性的定向合成催化反应所需的表界面结构和活性中心提供重要的理论参考（此研究方向由国家自然科学基金资助，批准号：22073005 )。\r
\r
计算生物物理化学\r
三维结构和动力学与生物分子的功能密切相关。采用QM/MM、分子动力学模拟（MD）、分子对接（Docking）及三维定量构效关系（3D-QSAR）等方法研究生物分子反应机理、结构与功能的关系（此研究方向由国家自然科学基金资助，批准号：20703003 )。\r
\r
J软件开发\r
开发方便便捷的分子图形软件，构建分子结构建模和显示，搭建分子化学对称性教学平台，进行分子结构信息的数据处理和构效关系的研究，构筑基于催化反应的配体数据库，开展基于机理的高活性高选择性催化剂的分子设计。"

近期论文

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., DOI: 10.1039/D2CY00967F\r
\r
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., DOI: 10.1021/acsapm.2c00786\r
\r
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., DOI: 10.1002/anie.202208203 \r
\r
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., DOI: 10.1002/anie.202206284 \r
\r
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., DOI: 10.1021/acs.jctc.2c00137 \r
\r
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\r
\r
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 \r
\r
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 \r
\r
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\r
\r
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\r
\r
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\r
\r
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 \r
\r
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\r
\r
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\r
\r
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 \r
\r
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\r
\r
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\r
\r
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\r
\r
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\r
\r
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: 14738-14744\r