雷鸣｜北京化工大学｜学者主页

2026

电场对水滑石-蒙脱石复合物结构及锂吸附性能的影响

张培焕，李世龙，蒲敏，雷鸣

《北京化工大学学报(自然科学版)》

2026

The Spin States of the Preactivation of Cationic Cobalt(II) Catalysts in Hydroformylation: A DFT Mechanistic Understanding

Shuo Zhang, Zhe-Wei Li, Yan-Hui Tang, Ming Lei

Inorganic Chemistry

DOI

2026

Unveiling the Mechanism of Pd-Catalyzed γ-Methylene C(sp 3 )–H Arylation of Carboxylic Acids

Zhe-Wei Li, Yan-Hui Tang, Ming Lei

ACS Catalysis

DOI

2026

CO 2 as both substrate and promoter: a DFT-based revisiting of hydroboration mechanisms in molecular catalysts

Lin Zhang, Jingxin Hu, Xiao‐Wu Lei, Ming Lei, Zexing Cao

Catalysis Science & Technology

DOI

2026

Palladium-catalyzed [2+1+1+1] tandem cyclization for the assembly of 1,3-diaryl-2,5-diaminopyrroles

Qiushan Gao, Qiong Peng, Shengquan Liu, Huanfeng Jiang, Ming Lei, Wanqing Wu

Chinese Chemical Letters

DOI

2026

Mechanisms of cobalt-catalyzed asymmetric hydrogenation of multi-substituted α,β-unsaturated carboxylic acids

Xiaofan Shi, Qiong Peng, Taiming Bai, Zhihua Wang, Yanhui Tang, Ming Lei

Journal of Catalysis

DOI

2026

Catalyst-free reductive amination of carbonyls with formic acid/triethylamine enabled by dimethyl sulfoxide

Jianbo Yang, Zhewei Li, Ji Yang, Wenxuan Jia, Hongzhe Jia, Zhen Yao, Lijin Xu, Ming Lei, Jianliang Xiao

Tetrahedron

DOI

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

李亚平，安赛，曹爱青，李世龙，雷鸣

《大学化学》

2025

The Origin of Enantioselectivity of Aryl Terminal Alkenes Hydroboration Catalyzed by Cobalt Complex: A Density Functional Theory (DFT) Study.

Xiaofan Shi, Lingfen Zhu, Lin Zhang, Zuo-Yin Yang, Min Pu, Ming Lei

Organic Letters

DOI

2025

A DFT study on the base-catalyzed allylic rearrangement reaction of enol phosphate

Kangbo Wang, Shuo Zhang, Zhe-Wei Li, Wei Li, He-Xiang Qi, Yan-Hui Tang, Ming Lei

RSC Advances

DOI

2025

Theoretical Study of Ru-Catalyzed Decarboxylative Heteroarylation of Aryl Carboxylic Acids.

Wei Li, Zhe-Wei Li, Shuo Zhang, Min Pu, Ming Lei

Journal of Organic Chemistry

DOI

2025

Rh-Catalyzed Solvent-Controlled Carboamidation for Divergent Synthesis of α- and β-Amino Acids

Xiaoyan Jia, Shoulin Zhang, Ming Lei, Liang-Bin Huang

Synlett : Accounts and Rapid Communications in Synthetic Organic Chemistry

DOI

2025

Unraveling the role of counter-cations in Pd-catalyzed carboxylic acid C–H activation

Zhe-Wei Li, Yan-Hui Tang, Ming Lei

Chemical Science

DOI

2025

Regiodivergent Access to α- and β-Amino Acids via Solvent-Controlled Rh-Catalyzed Carboamidation of β,γ-Unsaturated Carboxylic Acids.

Xiaoyan Jia, Shuo Zhang, Yue Zeng, Zhe-Wei Li, Ganchun Wu, Ming Lei, Liang-Bin Huang

Journal of the American Chemical Society

DOI

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.

Taiming Bai, Ruilin Zhang, Ming Lei, Hui Li

Journal of Organic Chemistry

DOI

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

Lin Zhang, Ming Lei, Ze-Xing Cao

ACS Catalysis

DOI

2025

Theoretical insight: dual roles of electron-pair donors and acceptors in activating and mediating iodine atom transfer

Taiming Bai, Ming Lei, Hui Li

Organic Chemistry Frontiers

DOI

2024

The GaCl3-Catalyzed Knoevenagel Condensation To Achieve Acceptor-Donor-Acceptor Small-Molecule Acceptors: A DFT Mechanistic Study.

Xiaofan Shi, Yaqi Zhao, Ying Zhou, Zhe-Wei Li, Yan-Hui Tang, Hongyuan Fu, Yang-Qiu Liu, Zhi-Guo Zhang, Min Pu, Ming Lei

Journal of Organic Chemistry

DOI

2024

Theoretical study on hydroformylation catalyzed by cationic cobalt(II) complexes.

Shuo Zhang, Zhe-Wei Li, He-Xiang Qi, Yaqi Zhao, Yan-Hui Tang, An-Qiu Liu, Min Pu, Ming Lei

Dalton Transactions

DOI

2024

Targeted activation of alcoholic sp3 Cα-H by H-bonding protection of O–H for the hydroxyalkylation of N-heterocycles

Bo-Wen Yuan, Haohao Wang, Binbin Song, Zhe An, Jian Zhang, Yan-Ru Zhu, Xin Shu, Hong-Yan Song, Xu Xiang, Lirong Zheng, Ming Lei, Jing He

Journal of Catalysis

DOI

2024

The Role of Ligands and Silver(I) Additives in the Ligand-Promoted Divergent α,β-Dehydrogenation of Aliphatic Acids

Zhe-Wei Li, Yan-Hui Tang, Ming Lei

ACS Catalysis

DOI

2024

Steric Effect and Intrinsic Electrophilicity and Nucleophilicity from a Conceptual Density Functional Theory and Information-Theoretic Approach as Quantitative Probes of Chemical Reactions.

Bin Wang, Shu-Bin Liu, Ming Lei, F. De Proft

Chemistry

DOI

2024

A Cascade C(sp3)-H Annulation Involving C(alkyl),C(alkyl)-Palladacycle Intermediates.

Li-Wei Zhou, Xiahong Chen, Qiong Peng, Zhiwei Li, Shujia Qiao, Guobo Deng, Yun Liang, Ming Lei, Yuan-Liang Yang

Angewandte Chemie

DOI

2024

Cyclopentadienone Diphosphine Ruthenium Complex: A Designed Catalyst for the Hydrogenation of Carbon Dioxide to Methanol.

Yan-Hui Tang, Min Pu, Ming Lei

Journal of Organic Chemistry

DOI

2024

Atroposelective Construction of Carbon–Boron Axial Chirality through Rh-Catalyzed [2 + 2 + 2] Cycloaddition

Y. Ping, Xiaofan Shi, Ming Lei, Jian-Bo Wang

ACS Catalysis

DOI

2024

Transition metal doped into layered double hydroxide as efficient electrocatalysts for oxygen evolution reaction: A DFT study

Shilong Li, Caiwei Yue, Haohao Wang, Jirui Du, Hongyun Cui, Min Pu, Ming Lei

Applied Surface Science

DOI

2023

三核过渡金属配合物在催化反应中的研究进展

马雪璐，李蒙，雷鸣

《化学学报》

2023

DFT mechanistic investigation on manganese pincer complex catalyzed cross-coupling of methanol with benzyl alcohol to afford methyl benzoate.

Qaim Ali, Zhe-Wei Li, Lin Zhang, Chenguang Luo, Min Pu, Ming Lei

Chemistry

DOI

2023

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

Lin Zhang, Ming Lei, Zexing Cao

ACS Catalysis

DOI

2023

Mechanistic insights into amide formation from aryl epoxides and amines catalyzed by ruthenium pincer complexes: a DFT study.

Jing-Quan Wen, Zhe-Wei Li, Yanchi Tang, Min Pu, Ming Lei

Dalton Transactions

DOI

2023

Understanding the Mechanism and Selectivity of 1,1-Diborylalkanes from Alkenes Catalyzed by a Zirconium Complex.

Yulan Dai, Zhe-Wei Li, Min Pu, Ming Lei

Inorganic Chemistry

DOI

2023

Ligand-Enabled ortho-Arylation of (hetero)Aromatic Acids with 2,6-Disubstituted Aryl Halides

Xianglin Luo, Zhe-Wei Li, Yuzhen Zheng, Yueping Lin, Huan-Feng Jiang, L. Goossen, Ming Lei, Liang-Bin Huang

ACS Catalysis

DOI

2023

Improved Elastic Image Pair Method for Finding Transition States.

Yang-Qiu Liu, He-Xiang Qi, Ming Lei

Journal of Chemical Theory and Computation

DOI

2023

The theoretical design of manganese catalysts with a Si-N-Si-C-Si-C six-membered ring core-based bowl-shaped quadridentate ligand for the hydrogenation of CO/CN bonds.

Yun-Fan Yue, Tian Ma, He-Xiang Qi, Yaqi Zhao, Xiaofan Shi, Yan-Hui Tang, Min Pu, Ming Lei

Physical Chemistry, Chemical Physics - PCCP

DOI

2023

Remote-Group-Assisted Facile Oxidative Arylation of Furans and Pyrroles

Kai Jiang, Haohao Wang, Yi Xie, Huan-Feng Jiang, Ming Lei, Biao-Lin Yin

ACS Catalysis

DOI

2023

Borane‐Catalyzed Tandem Cyclization/Hydrosilylation Towards Enantio‐ and Diastereoselective Construction of trans‐2,3‐Disubstituted‐1,2,3,4‐Tetrahydroquinoxalines

Zhenli Luo, Zhewei Li, Haoqiang Zhao, Ji Yang, Lijin Xu, Ming Lei, Qing‐Hua Fan, Patrick J. Walsh

Angewandte Chemie

DOI

2023

Mechanistic Study and Conceptual Chemical Reactivity Analysis of Hydroboration of Carbon Dioxide Catalyzed by a Manganese(I)–PNP–Pincer Complex

Bin Wang, Chunying Rong, Ming Lei, Shubin Liu, Frank De Proft

Inorganic Chemistry

DOI

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

王珞聪，李哲伟，岳彩巍，张培焕，雷鸣，蒲敏

《化学学报》

2022

分子点群的判别

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

《大学化学》

2022

The Origin of Stereoselectivity in the Hydrogenation of Oximes Catalyzed by Iridium Complexes: A DFT Mechanistic Study

Qaim Ali, Yong-Yen Chen, Ruixue Zhang, Zhe-Wei Li, Yan-Hui Tang, Min Pu, Ming Lei

Molecules

DOI

2022

Elastic Image Pair Method for Finding Transition States on Potential Energy Surfaces Using Only First Derivatives.

Yang-Qiu Liu, He-Xiang Qi, Ming Lei

Journal of Chemical Theory and Computation

DOI

2022

A theoretical study on the hydrogenation of CO2 to methanol catalyzed by ruthenium pincer complexes.

Ying Zhou, Yaqi Zhao, Xiaofan Shi, Yanchi Tang, Zuo-Yin Yang, Min Pu, Ming Lei

Dalton Transactions

DOI

2022

Density Functional Theory Study on the H2-Acceptorless Dehydrogenative Boration of Alkenes Catalyzed by a Zirconium Complex.

Yulan Dai, Binfang Yuan, Zhe-Wei Li, Lin Zhang, Longfei Li, Min Pu, Ming Lei

Journal of Organic Chemistry

DOI

2022

A theoretical study of asymmetric ketone hydrogenation catalyzed by Mn complexes: from the catalytic mechanism to the catalyst design.

Yaqi Zhao, Lin Zhang, Yanchi Tang, Min Pu, Ming Lei

Physical Chemistry, Chemical Physics - PCCP

DOI

2022

Hydride Relay Exchange Mechanism for the Heterocyclic C-H Arylation of Benzofuran and Benzothiophene Catalyzed by Pd Complexes.

Peihuan Zhang, Zhe-Wei Li, Yang-Qiu Liu, Fuxing Shi, Luocong Wang, Min Pu, Ming Lei

Journal of Organic Chemistry

DOI

2022

The mechanism of direct reductive amination of aldehyde and amine with formic acid catalyzed by boron trifluoride complexes: insights from a DFT study

Zhewei Li, Huili Zhang, Tianwei Tan, Ming Lei

Catalysis Science & Technology

DOI

2022

Stereospecific synthesis of monofluoroalkenes and their deuterated analogues via Ag-catalyzed decarboxylation

Xin‐Yuan Liu, Fuxing Shi, Chaochao Jin, Binbin Liu, Ming Lei, Jiajing Tan

Journal of Catalysis

DOI

2022

Divergent Synthesis of Fused Tetracyclic Heterocycles from Diarylalkynes Enabled by the Selective Insertion of Isocyanide

Meng Li, Ruixue Zhang, Qiushan Gao, Huanfeng Jiang, Ming Lei, Wanqing Wu

Angewandte Chemie

DOI

2022

Transition-metal-free synthesis of pyrimidines from lignin β-O-4 segments via a one-pot multi-component reaction

Bo Zhang, Tenglong Guo, Zhewei Li, Fritz E. Kühn, Ming Lei, Zongbao K. Zhao, Jianliang Xiao, Jian Zhang, Dezhu Xu, Tao Zhang, Changzhi Li

Nature Communications

DOI

2022

Theoretical study on the mechanism of the benzaldehyde deoxyfluorination by sulfuryl fluoride and tetramethylammonium fluoride

Chenxi Sheng, Zhewei Li, Min Pu, Ming Lei

Journal of Physical Organic Chemistry

DOI

2022

Homogeneous and Heterogeneous Pd-Catalyzed Selective C–P Activation and Transfer Hydrogenation for “Group-Substitution” Synthesis of Trivalent Phosphines

Ming Lei, Nanjun Chen, Yingjie Wang, Liran Zhang, Hong Xiang Zhu, Zhiqian Wang

Organic Letters

DOI

2022

Hydroboration of CO 2 to Methyl Boronate Catalyzed by a Manganese Pincer Complex: Insights into the Reaction Mechanism and Ligand Effect

Lin Zhang, Yaqi Zhao, Chong Liu, Min Pu, Ming Lei, Zexing Cao

Inorganic Chemistry

DOI

2022

Palladium-catalyzed oxidative Heck reaction of non-activated alkenes directed by fluorinated alcohol

Baiyao Zhu, Zhewei Li, Fulin Chen, Wenfang Xiong, Xiaobin Tan, Ming Lei, Wanqing Wu, Huanfeng Jiang

Chemical Communications

DOI

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

刘晓亮，刘阳秋，雷鸣

《大学化学》

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

鄢红，杨屹，王涛，陆军，何静，陈咏梅，许家喜，白守礼，王志华，雷鸣

《大学化学》

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

Rui Wang, Yangqiu Liu, Qianyue Wang, Lin Zhang, Zhewei Li, Min Pu, Ming Lei

Inorganic Chemistry

DOI

2021

Theoretical Design of a Catalyst with Both High Activity and Selectivity in C–H Borylation

Chong Liu, Lin Zhang, Longfei Li, Ming Lei

The Journal of Organic Chemistry

DOI

2021

Theoretical study on the mechanism of C N and C C coupling to form indole catalyzed by Pd(OAc)2

Yaqi Zhao, Lin Zhang, Zhewei Li, Min Pu, Ming Lei

Molecular Catalysis

DOI

2021

Mechanism of the Zinc Dithiocarbamate-Activated Rubber Vulcanization Process: A Density Functional Theory Study

Fuxing Shi, Xiaolin Li, Yinna Bai, Longfei Li, Min Pu, Li Liu, Ming Lei

ACS Applied Polymer Materials

DOI

2021

First-Principles Study on the Mechanism of Nitrobenzene Reduction to Aniline Catalyzed by a N-Doped Carbon-Supported Cobalt Single-Atom Catalyst

Haohao Wang, Wei Zhang, Yangqiu Liu, Min Pu, Ming Lei

The Journal of Physical Chemistry C

DOI

2021

Synthesis of Alkenylboronates from N-Tosylhydrazones through Palladium-Catalyzed Carbene Migratory Insertion

Yifan Ping, Rui Wang, Qianyue Wang, Taiwei Chang, Jingfeng Huo, Ming Lei, Jianbo Wang

Journal of the American Chemical Society

DOI

2021

Cobalt(III)-Catalyzed Regioselective C6 Olefination of 2-Pyridones Using Alkynes: Olefination/Directing Group Migration and Olefination

Xin Fang Xu, Lin Zhang, Haoqiang Zhao, Yixiao Pan, Jiajie Li, Zhenli Luo, Jiahong Han, Lijin Xu, Ming Lei

Organic Letters

DOI

2021

Rhodium(III)‐Catalyzed C−H Bond Functionalization of 2‐Pyridones with Alkynes: Switchable Alkenylation, Alkenylation/Directing Group Migration and Rollover Annulation

Xin Fang Xu, Chenguang Luo, Haoqiang Zhao, Yixiao Pan, Xin Zhang, Jiajie Li, Lijin Xu, Ming Lei, Patrick J. Walsh

Chemistry - A European Journal

DOI

2021

Using Bases as Initiators to Isomerize Allylic Alcohols: Insights from Density Functional Theory Studies

Lin Zhang, Bin Wang, Yaqi Zhao, Min Pu, Shubin Liu, Ming Lei

The Journal of Physical Chemistry A

DOI

2021

Theoretical investigation of Prolyl‐Histidine‐catalyzed intermolecular aldol reaction

Peihuan Zhang, Yufeng Zhang, Zhewei Li, Yang Gao, Ming Lei, Zuoyin Yang, Min Pu

Journal of Physical Organic Chemistry

DOI

2021

Mechanistic Understanding of Base‐Catalyzed Aldimine/Ketoamine Condensations: An Old Story and A New Model

Zhewei Li, Lin Zhang, Min Pu, Ming Lei

Asian Journal of Organic Chemistry

DOI

2021

Hydrogenation of CO 2 to methanol catalyzed by a manganese pincer complex: insights into the mechanism and solvent effect

Lin Zhang, Min Pu, Ming Lei

Dalton Transactions

DOI

2021

A phosphine-free Mn( i )-NNS catalyst for asymmetric transfer hydrogenation of acetophenone: a theoretical prediction

Yaqi Zhao, Lin Zhang, Min Pu, Ming Lei

Dalton Transactions

DOI

2021

A theoretical study of the hydroboration of α,β-unsaturated carbonyl compounds catalyzed by a metal-free complex and subsequent C–C coupling with acetonitrile

Ling Zhu, Lin Zhang, Zuoyin Yang, Min Pu, Ming Lei

New Journal of Chemistry

DOI

2020

基于“1+2”模式的结构化学课程在线教学实践

雷鸣，杨作银，李亚平，蒲敏

《大学化学》

2020

含氮杂环协助的醛胺缩合反应机理的研究

李哲伟，王骞阅，蒲敏，杨作银，雷鸣

《化学学报》

2020

泡沫镍负载二维金属有机框架及其衍生物耦合阵列用于高活性双效氧电极（英文）

黄凯，郭帅，王茹玥，林森，纳韦德·侯赛因，魏呵呵，邓铂翰，龙圆正，雷鸣，唐浩林，伍晖

Chinese Journal of Catalysis

2020

Theoretical Study on Nitrogenous Heterocyclic Assisted Aldimine Condensation

Zhe-Wei Li, Qian-Yue Wang, Min Pu, Zuo-Yin Yang, Ming Lei

Acta Chimica Sinica

DOI

2020

pH-Dependent transfer hydrogenation or dihydrogen release catalyzed by a [(η 6 -arene)RuCl(κ 2 - N , N -dmobpy)] + complex: a DFT mechanistic understanding

Chenguang Luo, Longfei Li, Yue Xin, Pengjie Li, Lin Zhang, Zuoyin Yang, Min Pu, Zexing Cao, Ming Lei

RSC Advances

DOI

2020

Methanol oxidation over rutile Au1@TiO2 catalyst: Importance of facets and oxygen vacancy

Ju Wang, Ming Lei, Zhaoxu Wang, Yu‐Sheng Liu, Wenchang Zhuang, Wenyou Zhu

Applied Surface Science

DOI

2020

Palladium-Catalyzed Highly Regioselective Hydrocarboxylation of Alkynes with Carbon Dioxide

Wenfang Xiong, Fuxing Shi, Ruixiang Cheng, Baiyao Zhu, Lu Wang, Pengquan Chen, Hongming Lou, Wanqing Wu, Chaorong Qi, Ming Lei, Huanfeng Jiang

ACS Catalysis

DOI

2020

Asymmetric Induction with a Chiral Amine Catalyzed by a Ru-PNP Pincer Complex: Insight from Theoretical Investigation

Yangqiu Liu, Yue Xin, Longfei Li, Zhewei Li, Lin Zhang, Min Pu, Zuoyin Yang, Chao Wang, Jianliang Xiao, Ming Lei

Inorganic Chemistry

DOI

2020

Back Cover: Asymmetric Guerbet Reaction to Access Chiral Alcohols (Angew. Chem. Int. Ed. 28/2020)

Kun Wang, Lin Zhang, Weijun Tang, Huaming Sun, Dong Qian Xue, Ming Lei, Jianliang Xiao, Chao Wang

Angewandte Chemie International Edition

DOI

2020

Rücktitelbild: Asymmetric Guerbet Reaction to Access Chiral Alcohols (Angew. Chem. 28/2020)

Kun Wang, Lin Zhang, Weijun Tang, Huaming Sun, Dong Qian Xue, Ming Lei, Jianliang Xiao, Chao Wang

Angewandte Chemie

DOI

2020

Theoretical Studies on the Stability and Reactivity of the Metal-Doped CeO2(100) Surface: Toward H2 Dissociation and Oxygen Vacancy Formation

Wei Zhang, Min Pu, Ming Lei

Langmuir

DOI

2020

Asymmetric Guerbet Reaction to Access Chiral Alcohols

Kun Wang, Lin Zhang, Weijun Tang, Huaming Sun, Dong Qian Xue, Ming Lei, Jianliang Xiao, Chao Wang

Angewandte Chemie

DOI

2020

Transition-metal-free polycyclic indoline formation via a free radical pathway: a computational mechanistic study

Chenguang Luo, Lin Lü, Lin Zhang, Zuoyin Yang, Min Pu, Biaolin Yin, Ming Lei

Theoretical Chemistry Accounts

DOI

2019

锰配合物催化CO2加氢生成甲酸的理论研究

张林，张尉，岳鑫，李鹏杰，杨作银，蒲敏，雷鸣

《高等学校化学学报》

2019

石墨烯-富勒烯铵碘盐复合载体负载Pd催化剂的制备及电催化氧化乙醇性能

林周晨，黄巧茜，雷鸣

《高等学校化学学报》

2019

The reaction paths of CH2O decomposition on CuO(111) surface: A DFT study

Zheliang Cao, Wei Zhang, Ruiqin Ding, Ju Wang, Min Pu, Zuoyin Yang, Ming Lei

Journal of Physical Organic Chemistry

DOI

2019

Ruthenium-catalyzed deoxygenative hydroboration of carboxylic acids: a DFT mechanistic study

Qianyue Wang, Longfei Li, Pengjie Li, Yue Xin, Zuoyin Yang, Min Pu, Ming Lei

New Journal of Chemistry

DOI

2019

Rutile TiO2 supported single atom Au catalyst: A facile approach to enhance methanol dehydrogenation

Ju Wang, Wei Zhang, Wenyou Zhu, Wenchang Zhuang, Ming Lei

Molecular Catalysis

DOI

2019

Mechanisms of Ketone/Imine Hydrogenation Catalyzed by Transition‐Metal Complexes

Yangqiu Liu, Yue Xin, Chenguang Luo, Lin Zhang, Ming Lei

Energy & environment materials

DOI

2019

Inside Cover: A Computational Study on Iridium‐Catalyzed Production of Acetic Acid from Ethanol and Water Solution (Chin. J. Chem. 9/2019)

Yue Xin, Longfei Li, Pengjie Li, Chenguang Luo, Min Pu, Zuoyin Yang, Ming Lei

Chinese Journal of Chemistry

DOI

2019

Back Cover: Transition‐Metal‐Free Hydrogen Autotransfer: Diastereoselective N‐Alkylation of Amines with Racemic Alcohols (Angew. Chem. Int. Ed. 31/2019)

Miao Xiao, Yue Xin, Ruirui Xu, Weijun Tang, Dong Qian Xue, Chaoqun Li, Ming Lei, Jianliang Xiao, Chao Wang

Angewandte Chemie International Edition

DOI

2019

Rücktitelbild: Transition‐Metal‐Free Hydrogen Autotransfer: Diastereoselective N‐Alkylation of Amines with Racemic Alcohols (Angew. Chem. 31/2019)

Miao Xiao, Yue Xin, Ruirui Xu, Weijun Tang, Dong Qian Xue, Chaoqun Li, Ming Lei, Jianliang Xiao, Chao Wang

Angewandte Chemie

DOI

2019

A Computational Study on Iridium‐Catalyzed Production of Acetic Acid from Ethanol and Water Solution

Yue Xin, Longfei Li, Pengjie Li, Chenguang Luo, Min Pu, Zuoyin Yang, Ming Lei

Chinese Journal of Chemistry

DOI

2019

Transition‐Metal‐Free Hydrogen Autotransfer: Diastereoselective N‐Alkylation of Amines with Racemic Alcohols

Miao Xiao, Yue Xin, Ruirui Xu, Weijun Tang, Dong Qian Xue, Chaoqun Li, Ming Lei, Jianliang Xiao, Chao Wang

Angewandte Chemie

DOI

2019

Mechanistic Investigations on Thermal Hydrogenation of CO2 to Methanol by Nanostructured CeO2(100): The Crystal-Plane Effect on Catalytic Reactivity

Wei Zhang, Xuelu Ma, Hai Yan Xiao, Ming Lei, Jun Li

The Journal of Physical Chemistry C

DOI

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 NaHSO 3

Lin Lü, Chenguang Luo, Hui Peng, Huanfeng Jiang, Ming Lei, Biaolin Yin

Organic Letters

DOI

2018

笼形水合簇中水分子对与氢键能的关系

余雨田，胡晓敏，雷鸣，杨作银

《北京化工大学学报(自然科学版)》

2018

过渡金属钴配合物催化Suzuki-Miyaura交叉偶联反应催化活性组分生成机理的理论研究

张尉，张益伟，李慧，雷鸣

《高等学校化学学报》

2018

1,2 addition or cycloaddition of allenes by a dihafnium μ−Nitrido complex? A DFT study

Pengjie Li, Longfei Li, Yue Xin, Qianyue Wang, Min Pu, Zuoyin Yang, Ming Lei

Journal of Organometallic Chemistry

DOI

2018

A DFT study on ring-opening polymerization of ε-caprolactone initiated by Mg and Al complexes

Pengjie Li, Yanxia Xi, Longfei Li, Hui Li, Wen‐Hua Sun, Ming Lei

Inorganica Chimica Acta

DOI

2018

3D-QSAR studies of D3R antagonists and 5-HT1AR agonists

Jialing Ma, Hui Zhang, Xin Zhang, Ming Lei

Journal of Molecular Graphics and Modelling

DOI

2018

HCl and O 2 co-activated bis(8-quinolinolato) oxovanadium( iv ) complexes as efficient photoactive species for visible light-driven oxidation of cyclohexane to KA oil

Jialuo She, Xiangfeng Lin, Zaihui Fu, Jianwei Li, Senpei Tang, Ming Lei, Xin Zhang, Chao Zhang, Dulin Yin

Catalysis Science & Technology

DOI

2018

Theoretical Study of the Histidine-catalyzed Asymmetric Aldol Reaction of Acetone and Benzaldehyde

Peihuan Zhang, Min Pu, Yang Gao, Yufeng Zhang, Ming Lei, Zuoyin Yang

The Journal of Physical Chemistry A

DOI

2018

Metal–Substrate Cooperation Mechanism for Dehydrogenative Amidation Catalyzed by a PNN-Ru Catalyst

Longfei Li, Ming Lei, Li Liu, Yaoming Xie, Henry F. Schaefer

Inorganic Chemistry

DOI

2018

Quantitative Theoretical Predictions and Qualitative Bonding Analysis of the Divinylborinium System and Its Al, Ga, In, and Tl Congeners

Longfei Li, Ming Lei, Yaoming Xie, Frank Weinhold, Henry F. Schaefer

Inorganic Chemistry

DOI

2018

A Hydride-Shuttle Mechanism for the Catalytic Hydroboration of CO 2

Longfei Li, Hua‐Jie Zhu, Li Liu, Datong Song, Ming Lei

Inorganic Chemistry

DOI

2017

一种新型的甲酸/铁离子燃料电池

邹涛，易清风，张媛媛，邓中梁，雷鸣，周秀林

《高等学校化学学报》

2017

翻转课堂模式在光度法测铁实验教学中的应用

王海霞，王婉秦，蒲敏，雷鸣，王向东

《大学化学》

2017

DFT Mechanistic Study on Alkene Hydrogenation Catalysis of Iron Metallaboratrane: Characteristic Features of Iron Species

Longfei Li, Ming Lei, Shigeyoshi Sakaki

Organometallics

DOI

2017

Stabilizing a different cyclooctatetraene stereoisomer

Longfei Li, Ming Lei, Yaoming Xie, Henry F. Schaefer, Bo Chen, Roald Hoffmann

Proceedings of the National Academy of Sciences

DOI

2017

Mechanistic Insights into the Directed Hydrogenation of Hydroxylated Alkene Catalyzed by Bis(phosphine)cobalt Dialkyl Complexes

Xuelu Ma, Ming Lei

The Journal of Organic Chemistry

DOI

2017

Investigation on terpolymer of ethylene/propylene/ω-bromo-α-olefins catalyzed by titanium complexes

Jing Wang, Lei He, Feng Nan, Fan Wang, Hongming Li, Jingjiang Wang, Dong Liu, Ming Lei, Longfei Li, Qigu Huang, Wantai Yang

Journal of Materials Science

DOI

2016

邻苯二硫酚桥联双核双氮过渡金属配合物N—N键活化规律的理论研究

张益伟，马雪璐，张欣，雷鸣

《化学学报》

2016

DFT Study on the Mechanism of Tandem Oxidative Acetoxylation/Ortho C–H Activation/Carbocyclization Catalyzed by Pd(OAc)2

Hui Li, Xuelu Ma, Baohua Zhang, Ming Lei

Organometallics

DOI

2016

The enantioselectivity in asymmetric ketone hydrogenation catalyzed by RuH 2 (diphosphine)(diamine) complexes: insights from a 3D-QSSR and DFT study

Longfei Li, Yuhui Pan, Ming Lei

Catalysis Science & Technology

DOI

2016

Theoretical Study on N-N Activation by Thiolate-bridged Dinuclear Dinitrogen Transition-metal Complexes

Yiwe Zhang, Xuelu Ma, Xin Zhang, Ming Lei

《化学学报》

DOI

2016

Quinolyl‐Amidinates Chelating Bimetallic Magnesium and Mononuclear Aluminum Complexes for ϵ ‐Caprolactone Polymerization

Yanxia Xi, Natesan Mannangatti Rajendran, Wenjuan Zhang, Yang Sun, Ming Lei, Wen‐Hua Sun

ChemistrySelect

DOI

2016

Computational Study and Modified Design of Selective Dopamine D 3Receptor Agonists

Xinli Duan, Xin Zhang, Binglin Xu, Fang Wang, Ming Lei

Chemical Biology & Drug Design

DOI

2016

Substituent effects and chemoselectivity of the intramolecular Buchner reaction of diazoacetamide derivatives catalyzed by the di-Rh( ii )-complex

Hui Li, Xuelu Ma, Ming Lei

Dalton Transactions

DOI

2015

烟酰胺酶催化水解脱氨反应的QM/MM分子动力学模拟

段新丽，张欣，雷鸣

《高等学校化学学报》

2015

木质素二聚体模型化合物热解机理的量子化学研究

黄金保，武书彬，雷鸣，程皓，梁嘉晋，童红

《燃料化学学报(中英文)》

2015

木质素模化物键离解能的理论研究

黄金保，武书彬，程皓，雷鸣，梁嘉晋，童红

《燃料化学学报(中英文)》

2015

Homolytic or Heterolytic Dihydrogen Splitting with Ditantalum/Dizirconium Dinitrogen Complexes? A Computational Study

Xuelu Ma, Ming Lei, Shubin Liu

Organometallics

DOI

2015

Molecular modeling and docking study on dopamine D2-like and serotonin 5-HT2A receptors

Xinli Duan, Min Zhang, Xin Zhang, Fang Wang, Ming Lei

Journal of Molecular Graphics and Modelling

DOI

2015

The Nature of Hydrogen Production from Aqueous‐Phase Methanol Dehydrogenation with Ruthenium Pincer Complexes Under Mild Conditions

Ming Lei, Yuhui Pan, Xuelu Ma

European Journal of Inorganic Chemistry

DOI

2014

甲状腺结合前清蛋白的理论研究

赵丽君，雷鸣

《化学进展》

2014

A theoretical study on the mechanisms of intermolecular hydroacylation of aldehyde catalyzed by neutral and cationic rhodium complexes

Min Wang, Xin Zhang, Zhuo Chen, Yanhui Tang, Ming Lei

Science China Chemistry

DOI

2014

Bent and planar structures of μ–η 2 :η 2 -N 2 dinuclear early transition metal complexes

Xuelu Ma, Yanhui Tang, Ming Lei

Dalton Transactions

DOI

2014

Asymmetric Hydroformylation Catalyzed by RhH(CO)2[(R,S)-Yanphos]: Mechanism and Origin of Enantioselectivity

Ming Lei, Zhidong Wang, Xiaojie Du, Xin Zhang, Yanhui Tang

The Journal of Physical Chemistry A

DOI

2013

双核过渡金属络合物引发氮分子活化研究

马雪璐，雷鸣

《化学进展》

2013

Mechanistic Studies on the Carboxylation of Hafnocene and ansa-Zirconocene Dinitrogen Complexes with CO2

Xuelu Ma, Yanhui Tang, Ming Lei

Organometallics

DOI

2013

A theoretical study on the alkene insertion step in Rh-Yanphos catalyzed hydroformylation

Xiaojie Du, Yanhui Tang, Xin Zhang, Ming Lei

Chinese Chemical Letters

DOI

2013

3D-QSAR and docking studies on 2-arylbenzoxazole and linker-Y transthyretin amyloidogenesis inhibitors

Lijun Zhao, Liangren Zhang, Ming Lei

Science China Chemistry

DOI

2013

WHICH IS THE PROTON-SHUTTLE IN ISOXANTHOPTERIN DEAMINASE? QM/MM MD UNDERSTANDING

Xin Zhang, Ming Lei

Journal of Theoretical and Computational Chemistry

DOI

2012

CO assisted N 2 functionalization activated by a dinuclear hafnium complex: a DFT mechanistic exploration

Xuelu Ma, Xin Zhang, Wenchao Zhang, Ming Lei

Physical Chemistry Chemical Physics

DOI

2012

How Does Methanol Assist the Hydrogen Transfer in Pd-catalyzed Cyclocarbonylation of Allylic Alcohols? Insights from a DFT Study

Mawia Hassan, Xin Zhang, Wenchao Zhang, Xiaojia Guo, Biaohua Chen, Ming Lei

Chemistry Letters

DOI

2012

Mechanism investigation of ketone hydrogenation catalyzed by ruthenium bifunctional catalysts: insights from a DFT study

Xin Zhang, Xiaojia Guo, Yue Chen, Yanhui Tang, Ming Lei, Wei‐Hai Fang

Physical Chemistry Chemical Physics

DOI

2012

Origins of enantioselectivity in asymmetric ketone hydrogenation catalyzed by a RuH 2 (binap)(cydn) complex: insights from a computational study

Ran Feng, Ang Xiao, Xin Zhang, Yanhui Tang, Ming Lei

Dalton Transactions

DOI

2011

Concerted or Stepwise Hydrogen Transfer in the Transfer Hydrogenation of Acetophenone Catalyzed by Ruthenium–Acetamido Complex: A Theoretical Mechanistic Investigation

Xiaojia Guo, Yanhui Tang, Xin Zhang, Ming Lei

The Journal of Physical Chemistry A

DOI

2011

Ditantalum Dinitrogen Complex: Reaction of H2 Molecule with “End-on-Bridged” [TaIV]2(μ-η1:η1-N2) and Bis(μ-nitrido) [TaV]2(μ-N)2 Complexes

Wenchao Zhang, Yanhui Tang, Ming Lei, Keiji Morokuma, Djamaladdin G. Musaev

Inorganic Chemistry

DOI

2010

Preference of H2 as Hydrogen Source in Hydrogenation of Ketones Catalyzed by Late Transition Metal Complexes. A DFT Study

Ming Lei, Wenchao Zhang, Yue Chen, Yanhui Tang

Organometallics

DOI

2010

Why Iron? A Spin-Polarized Conceptual Density Functional Theory Study on Metal-Binding Specificity of Porphyrin

Xintian Feng, Jianguo Yu, Ruozhuang Liu, Ming Lei, Wei‐Hai Fang, Frank De Proft, Shubin Liu

The Journal of Physical Chemistry A

DOI

2010

A theoretical study of X ligand effect on catalytic activity of complexes RuHX(diamine)(PPh3)2 (X = NCMe, CO, Cl, OMe, OPh, CCMe and H) in H2-hydrogenation of ketones

Zhuo Chen, Yue Chen, Yanhui Tang, Ming Lei

Dalton Transactions

DOI

2009

A comparative study on the hydrogenation of ketones catalyzed by diphosphine–diamine transition metal complexes using DFT method

Yue Chen, Yanhui Tang, Ming Lei

Dalton Transactions

DOI

2009

Toward Understanding Metal-Binding Specificity of Porphyrin: A Conceptual Density Functional Theory Study

Xintian Feng, Jianguo Yu, Ming Lei, Wei‐Hai Fang, Shubin Liu

The Journal of Physical Chemistry B

DOI

2009

Mechanism and Influence of Acid in Hydrogenation of Ketones by η6-Arene/N-Tosylethylenediamine Ruthenium(II)

Yue Chen, Yanhui Tang, Shubin Liu, Ming Lei, Wei‐Hai Fang

Organometallics

DOI

2008

A DFT Study on Formation of Bisaryl Oxime Ether from Benzaldehyde and Phenoxyamine

Guilei Wang, Yue Chen, Ai-Guo Zhong, Hongguang Du, Ming Lei

Chemistry Letters

DOI

2008

Nature of Asynchronous Hydrogen Transfer in Ketone Hydrogenation Catalyzed by Ru Complex

Yue Chen, Shubin Liu, Ming Lei

The Journal of Physical Chemistry C

DOI

2003

HNCO+HCO→NCO+CH2O氢转移反应的从头算及动力学研究

张欣庄，徐振峰，冀永强，冯文林，雷鸣

Chinese Journal of Chemical Physics

2003

4-苄基氨甲酰苯基苯胺三氟甲磺酸盐(BCPPAT):一种新型高效Friedel-Crafts苄基化和环己基化反应的催化剂

雷鸣，耿亮，王彦广

《有机化学》

2002

CH2O+O[3P]→CHO+OH反应途径和变分速率常数

李会英，冯文林，冀永强，徐振峰，雷鸣

《物理化学学报》

2002

氢转移反应HNCO+CHx（x=1～3）的MP2和QCISD计算研究

冀永强，冯文林，徐振峰，雷鸣，郝茂荣

《化学学报》

2002

NH2+HNCO反应机理的从头计算

冀永强，冯文林，徐振峰，雷鸣

《中国科学:化学》

2002

(Cu)CeO2复合氧化物对硝基苯加氢反应的催化性能

张全信，刘希尧，陈皓，雷鸣

《应用化学》

2002

Ab initio study on the mechanism of reaction HNCO+NH2

Yongqiang Ji, Wenlin Feng, Zhenfeng Xu, Ming Lei

Science China Chemistry

DOI

2001

[CH3ONO2]H+正离子与R-OH型分子相互作用的DFT研究

冀永强，冯文林，徐振峰，雷鸣

《北京化工大学学报(自然科学版)》

2001

Ab initio study on the mechanism of rhodium-complexcatalyzed carbonylation of methanol to acetic acid

Ming Lei, Wenlin Feng, Maorong Hao, Yongqiang Ji, Zhenfeng Xu

Science China Chemistry

DOI

2000

羰基钴催化氢甲酰化反应的理论研究

雷鸣，冯文林，徐振峰

《物理化学学报》

2000

3-羟基-2-吡啶亚胺异构反应的机理

李永红，洪三国，冯文林，雷鸣

《物理化学学报》

2000

氢甲酰化反应过渡金属络合催化剂有机膦配体调变效应的理论研究

雷鸣，冯文林，李顺来，徐振峰

《北京化工大学学报(自然科学版)》

2000

Theoretical investigation on regioselectivity of aromatic ketones in the addition with olefin catalyzed by RuH2(CO)(PPh3)3

Ming Lei, Wenlin Feng, Hongguang Du, Zhenfeng Xu

Science China Chemistry

DOI

2000

Ab initio MO study of reaction mechanism for carbonyl migration of Co complex

Ming Lei, Wenlin Feng, Zhenfeng Xu

Chinese Science Bulletin

DOI

精选作品

期刊论文

电场对水滑石-蒙脱石复合物结构及锂吸附性能的影响

The Spin States of the Preactivation of Cationic Cobalt(II) Catalysts in Hydroformylation: A DFT Mechanistic Understanding

Unveiling the Mechanism of Pd-Catalyzed γ-Methylene C(sp 3 )–H Arylation of Carboxylic Acids

CO 2 as both substrate and promoter: a DFT-based revisiting of hydroboration mechanisms in molecular catalysts

Palladium-catalyzed [2+1+1+1] tandem cyclization for the assembly of 1,3-diaryl-2,5-diaminopyrroles

Mechanisms of cobalt-catalyzed asymmetric hydrogenation of multi-substituted α,β-unsaturated carboxylic acids

Catalyst-free reductive amination of carbonyls with formic acid/triethylamine enabled by dimethyl sulfoxide

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

The Origin of Enantioselectivity of Aryl Terminal Alkenes Hydroboration Catalyzed by Cobalt Complex: A Density Functional Theory (DFT) Study.

A DFT study on the base-catalyzed allylic rearrangement reaction of enol phosphate

Theoretical Study of Ru-Catalyzed Decarboxylative Heteroarylation of Aryl Carboxylic Acids.

Rh-Catalyzed Solvent-Controlled Carboamidation for Divergent Synthesis of α- and β-Amino Acids

Unraveling the role of counter-cations in Pd-catalyzed carboxylic acid C–H activation

Regiodivergent Access to α- and β-Amino Acids via Solvent-Controlled Rh-Catalyzed Carboamidation of β,γ-Unsaturated Carboxylic Acids.

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.

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

Theoretical insight: dual roles of electron-pair donors and acceptors in activating and mediating iodine atom transfer

The GaCl3-Catalyzed Knoevenagel Condensation To Achieve Acceptor-Donor-Acceptor Small-Molecule Acceptors: A DFT Mechanistic Study.

Theoretical study on hydroformylation catalyzed by cationic cobalt(II) complexes.

Targeted activation of alcoholic sp3 Cα-H by H-bonding protection of O–H for the hydroxyalkylation of N-heterocycles

The Role of Ligands and Silver(I) Additives in the Ligand-Promoted Divergent α,β-Dehydrogenation of Aliphatic Acids

Steric Effect and Intrinsic Electrophilicity and Nucleophilicity from a Conceptual Density Functional Theory and Information-Theoretic Approach as Quantitative Probes of Chemical Reactions.

A Cascade C(sp3)-H Annulation Involving C(alkyl),C(alkyl)-Palladacycle Intermediates.

Cyclopentadienone Diphosphine Ruthenium Complex: A Designed Catalyst for the Hydrogenation of Carbon Dioxide to Methanol.

Atroposelective Construction of Carbon–Boron Axial Chirality through Rh-Catalyzed [2 + 2 + 2] Cycloaddition

Transition metal doped into layered double hydroxide as efficient electrocatalysts for oxygen evolution reaction: A DFT study

三核过渡金属配合物在催化反应中的研究进展

DFT mechanistic investigation on manganese pincer complex catalyzed cross-coupling of methanol with benzyl alcohol to afford methyl benzoate.

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

Mechanistic insights into amide formation from aryl epoxides and amines catalyzed by ruthenium pincer complexes: a DFT study.

Understanding the Mechanism and Selectivity of 1,1-Diborylalkanes from Alkenes Catalyzed by a Zirconium Complex.

Ligand-Enabled ortho-Arylation of (hetero)Aromatic Acids with 2,6-Disubstituted Aryl Halides

Improved Elastic Image Pair Method for Finding Transition States.

The theoretical design of manganese catalysts with a Si-N-Si-C-Si-C six-membered ring core-based bowl-shaped quadridentate ligand for the hydrogenation of CO/CN bonds.

Remote-Group-Assisted Facile Oxidative Arylation of Furans and Pyrroles

Borane‐Catalyzed Tandem Cyclization/Hydrosilylation Towards Enantio‐ and Diastereoselective Construction of trans‐2,3‐Disubstituted‐1,2,3,4‐Tetrahydroquinoxalines

Mechanistic Study and Conceptual Chemical Reactivity Analysis of Hydroboration of Carbon Dioxide Catalyzed by a Manganese(I)–PNP–Pincer Complex

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

分子点群的判别

The Origin of Stereoselectivity in the Hydrogenation of Oximes Catalyzed by Iridium Complexes: A DFT Mechanistic Study

Elastic Image Pair Method for Finding Transition States on Potential Energy Surfaces Using Only First Derivatives.

A theoretical study on the hydrogenation of CO2 to methanol catalyzed by ruthenium pincer complexes.

Density Functional Theory Study on the H2-Acceptorless Dehydrogenative Boration of Alkenes Catalyzed by a Zirconium Complex.

A theoretical study of asymmetric ketone hydrogenation catalyzed by Mn complexes: from the catalytic mechanism to the catalyst design.

Hydride Relay Exchange Mechanism for the Heterocyclic C-H Arylation of Benzofuran and Benzothiophene Catalyzed by Pd Complexes.

The mechanism of direct reductive amination of aldehyde and amine with formic acid catalyzed by boron trifluoride complexes: insights from a DFT study

Stereospecific synthesis of monofluoroalkenes and their deuterated analogues via Ag-catalyzed decarboxylation

Divergent Synthesis of Fused Tetracyclic Heterocycles from Diarylalkynes Enabled by the Selective Insertion of Isocyanide

Transition-metal-free synthesis of pyrimidines from lignin β-O-4 segments via a one-pot multi-component reaction

Theoretical study on the mechanism of the benzaldehyde deoxyfluorination by sulfuryl fluoride and tetramethylammonium fluoride

Homogeneous and Heterogeneous Pd-Catalyzed Selective C–P Activation and Transfer Hydrogenation for “Group-Substitution” Synthesis of Trivalent Phosphines

Hydroboration of CO 2 to Methyl Boronate Catalyzed by a Manganese Pincer Complex: Insights into the Reaction Mechanism and Ligand Effect

Palladium-catalyzed oxidative Heck reaction of non-activated alkenes directed by fluorinated alcohol

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

着力优化育人要素，全面促进应用化学一流本科专业建设

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

Theoretical Design of a Catalyst with Both High Activity and Selectivity in C–H Borylation

Theoretical study on the mechanism of C N and C C coupling to form indole catalyzed by Pd(OAc)2

Mechanism of the Zinc Dithiocarbamate-Activated Rubber Vulcanization Process: A Density Functional Theory Study

First-Principles Study on the Mechanism of Nitrobenzene Reduction to Aniline Catalyzed by a N-Doped Carbon-Supported Cobalt Single-Atom Catalyst

Synthesis of Alkenylboronates from N-Tosylhydrazones through Palladium-Catalyzed Carbene Migratory Insertion

Cobalt(III)-Catalyzed Regioselective C6 Olefination of 2-Pyridones Using Alkynes: Olefination/Directing Group Migration and Olefination

Rhodium(III)‐Catalyzed C−H Bond Functionalization of 2‐Pyridones with Alkynes: Switchable Alkenylation, Alkenylation/Directing Group Migration and Rollover Annulation

Using Bases as Initiators to Isomerize Allylic Alcohols: Insights from Density Functional Theory Studies

Theoretical investigation of Prolyl‐Histidine‐catalyzed intermolecular aldol reaction

Mechanistic Understanding of Base‐Catalyzed Aldimine/Ketoamine Condensations: An Old Story and A New Model

Hydrogenation of CO 2 to methanol catalyzed by a manganese pincer complex: insights into the mechanism and solvent effect

A phosphine-free Mn( i )-NNS catalyst for asymmetric transfer hydrogenation of acetophenone: a theoretical prediction

A theoretical study of the hydroboration of α,β-unsaturated carbonyl compounds catalyzed by a metal-free complex and subsequent C–C coupling with acetonitrile

基于“1+2”模式的结构化学课程在线教学实践

含氮杂环协助的醛胺缩合反应机理的研究

泡沫镍负载二维金属有机框架及其衍生物耦合阵列用于高活性双效氧电极（英文）

Theoretical Study on Nitrogenous Heterocyclic Assisted Aldimine Condensation

pH-Dependent transfer hydrogenation or dihydrogen release catalyzed by a [(η 6 -arene)RuCl(κ 2 - N , N -dmobpy)] + complex: a DFT mechanistic understanding

Methanol oxidation over rutile Au1@TiO2 catalyst: Importance of facets and oxygen vacancy

Palladium-Catalyzed Highly Regioselective Hydrocarboxylation of Alkynes with Carbon Dioxide

Asymmetric Induction with a Chiral Amine Catalyzed by a Ru-PNP Pincer Complex: Insight from Theoretical Investigation

Back Cover: Asymmetric Guerbet Reaction to Access Chiral Alcohols (Angew. Chem. Int. Ed. 28/2020)