魏东辉，郑州大学化学学院，教授，博士生导师，中国化学会高级会员，邮箱：donghuiwei@zzu.edu.cn。曾先后获批国家自然科学基金-青年基金项目和面上项目、中国博士后科学基金面上资助和特别资助项目、河南省科技研发计划联合基金（优势学科培育类）重点项目、2021年河南省自然科学基金-优秀青年科学基金项目，入选2020年河南省高等学校青年骨干教师、郑州大学青年拔尖人才和优秀青年教师等培养计划。长期围绕有机催化反应（尤其是氮杂环卡宾催化反应）和生物酶催化及抑制反应的机理及其选择性进行理论计算研究工作，开发了基于价层轨道系数向量投影法的矢量活性指标计算软件，并致力于有机催化剂活性数据集/库的构建和人工智能预测模型搭建。近年来，以第一或通讯作者的身份在J. Am. Chem. Soc. (3篇)、Angew. Chem. Int. Ed. (2篇)、Nature Commun. (3篇)、Sci. China Chem. (1篇)、Coord. Chem. Rev. (1篇)、ACS Catal. (7篇)、 Chem. Sci. (2篇)等杂志上正式发表论文153篇，编著《理论与计算化学》、《路易斯酸/碱催化环化反应》、《计算磷化学》3本书籍和教材。
教育与研究工作经历
2022.02—至今 郑州大学化学学院 教授
2017.01—2022.02 郑州大学化学学院 副教授
2013.01—2016.12 郑州大学化学与分子工程学院 讲师
2010.10—2012.11 美国肯塔基大学药学院 国家公派联合培养博士
2006.09—2012.12 郑州大学化学分子与工程学院 博士
2002.09—2006.07 郑州大学化学系 本科
研究方向
（1）有机小分子和有机金属催化反应的理论研究（DFT方法），特别是路易斯碱不对称催化反应及其选择性的理论研究。
（2）酶催化和抑制反应机理的理论研究（QM/MM方法）。
（3）基于价层轨道系数向量投影法的波函数分析技术开发与应用。
（4）有机催化剂活性数据集/库的构建和人工智能预测模型搭建。
教授课程
本科生的《结构化学》、《理论计算化学》和《物理化学实验》
研究生的《理论与计算化学》、《线性代数》、《Gaussian程序应用》
主持科研项目（课题）情况：
（1）国家自然科学基金-面上项目，22473100，探究矢量活性指标计算方法及其在有机催化反应中的应用，2025/01-2028/12，在研，主持；
（2）2023年度河南省科技研发计划联合基金（优势学科培育类）重点项目，232301420008，基于轨道重叠方向的化学反应预测新策略，2024/01-2026/12，在研，主持；
（3）2020年度河南省高等学校青年骨干教师培养计划，2020GGJS016，氮杂环卡宾催化反应机制研究，2021/01-2023/12，已结题，主持；
（4）2021年度河南省自然科学基金-优秀青年科学基金项目，212300410083，计算非金属酶与有机小分子催化，2021.01-2023.12，已结题，主持；
（5）国家自然科学基金-面上项目，21773214，不含金属和辅因子的氧化酶和加氧酶催化反应机理的理论研究，2018/01-2021/12，已结题，主持；
（6）郑州大学优秀青年教师发展基金，氮杂环卡宾催化的环化、C-H活化和C-C活化反应的理论研究，2015/12-2018/12，已结题，主持；
（7）中国博士后科学基金第八批特别资助项目，2015T80776，尿酸酶催化氧化和水化反应的理论研究，2015/07-2016/12，已结题，主持；
（8）国家自然科学基金-青年科学基金项目，21303167，蛋白酶体与不同类型抑制剂反应的理论研究，2014/01-2016/12，已结题，主持；
（9）中国博士后科学基金第53批面上一等资助项目，2013M530340，蛋白酶体催化水解反应的理论研究，2013/05-2016/12，已结题，主持。
申请专利及软件著作权：
（1）魏东辉；乔艳；赵淼；王慧祯；李薇薇，栎樱酸和藤黄酸在制备TCPTP抑制剂方面的应用，未授权（申请时间2023.11.14），中国，2023115186303；
（2）魏东辉；石小飞；汪洋，一种利用轨道系数矢量投影来预测化学反应的方法，未授权（申请时间2024.11.05），中国，2024115619639;
（3）魏会娟；韦传书；魏东辉；陈淑雨；王向宇；温贻强， 一种采用固体催化剂，双氧水催化氧化环己烯制备1,2-环己二醇的方法，未授权（申请时间2024.06.19），中国，：2024107945373;
（4）乔艳；史亚倩；陈新焕；魏东辉；李鑫；江亚南；杨山霄，靶向TCPTP的小分子抑制剂的药物应用，未授权（申请时间2023.04.26），中国，：202310462711X;
（5）魏东辉；石小飞；宋金帅，WmView分子可视化及编辑程序[简称：WmView]V1.0，2024年10月28，中国，2024SR1622653。
（6）石小飞；魏东辉；宋金帅，pywfn波函数分析软件[简：波函数分析程序]V1.0，2023年03月01，中国，2023SR0996298。
以第一或通讯作者身份发表的代表性论文：
Research articles (the first or corresponding author):
2024:
(1) Bingbing Dong, Fengqian Zhao, Wen-Xin Lv, Ying-Guo Liu, Donghui Wei*, Junliang Wu*, Yonggui Robin Chi*, Regio- and stereoselective access to highly substituted vinylphosphine oxides via metal-free electrophilic phosphonoiodination of alkynes, Nat. Commun., 2024, 15, 5385.
(2) Yun-Dong Fu, Han Zhang, Bei-Bei Li, Lihua Huang*, Xiao Xiao, Min-Can Wang, Donghui Wei*, Guang-Jian Mei*, Azocarboxamide-enabled enantioselective regiodivergent unsymmetrical 1,2-diaminations, Nat. Commun., 2024, Accepted.
(3) Yi Jing, Xinghua Wang, Hui Han, Xin-Ran Liu, Xing-Chao Yu, Xi-Meng Chen, Donghui Wei*, Lai-Sheng Wang*, Xuenian Chen*, Selective synthesis of the B11H14− and B12H222- borane derivatives and the general mechanisms of the B–H bond condensation, Sci. China Chem., 2024, 67, 876-881.
(4) Yi Jing, Xin-Ran Liu, Xinghua Wang, Hui Han, Sha-Sha Liang, Xi-Meng Chen, Donghui Wei*, Lai-Sheng Wang*, Xuenian Chen*, Facile synthesis of the dodecahydridododecaborate (B12H222-) from borane Lewis base adducts, Sci. China Chem., 2024, Accepted.
(5) Wanru Han, Zhenyan Zhao, Kui Jiang, Yu Lan*, Xuehan Yu, Xiaoyu Jiang, Wei Yang, Donghui Wei*, Shi-Jun Li*, Linbin Niu*, Dual ligand-enabled iron and halogen-containing carboxylate-based photocatalysis for chloro/fluoro-polyhaloalkylation of alkenes, Chem. Sci., 2024, DOI: 10.1039/D4SC04038D.
(6) Xinying Hu, Ayisenbati Jialingbieke, Yuzhi Ren, Yifan Yang, Donghui Wei*, Jian Gao, Ding Du*, Modular access to multi-substituted allenones via environmentally friendly organocatalytic C–H allenylation of aldehydes, Green Chem., 2024, Doi:10.1039/D4GC04550E.
(7) Qian-Qian Wang, Yan Qiao*, Donghui Wei*, Unraveling proton-coupled electron transfer in cofactor-free oxidases- and oxygenases-catalyzed oxygen activation: a theoretical view, Phys. Chem. Chem. Phys., 2024, DOI: 10.1039/D4CP03429E.
(8) Chunhui Liu*, Peilin Han, Xiaoxiao Hou, Suxiang Gea, Donghui Wei*, A general mechanistic map of organocatalytic hydroboration of alkynes: polarity controlled switchable selective pathways, Org. Chem. Front., 2024, 11, 3952.
(9) Qian-Qian Wang, Jinshuai Song*, Donghui Wei*, Origin of Chemoselectivity of Halohydrin Dehalogenase -Catalyzed Epoxide Ring-Opening Reactions, J. Chem. Inf. Model. 2024, 64, 4530−4541.
(10) Jiajia Jia, Qianqian Wang, Junyang Li, Zhiwei Xu, Heng Li, Donghui Wei*, Bingxin Yuan*; Liquid-Assisted Grinding Accelerating the Defluorinative Coupling of gem-Difluoroalkenes under Ball-Milling Conditions, ACS Sustainable Chem. Eng., 2024, 12(1), 111–119.
(11) Xiao-Xiao Hou, Donghui Wei*, Mechanism and Origin of Stereoselectivity for the NHC-Catalyzed Desymmetrization Reaction for the Synthesis of Axially Chiral Biaryl Aldehydes, J. Org. Chem., 2024, 89, 3133-3142.
(12) Jianzhou Chen, Junjian Wang, Xinghua Wang, Donghui Wei*, Zheng Duan*, π-Electron Fluctuation-Induced P+/C- Ambiphilic Interaction for Intramolecular CAr–H Bond Activation, Chem. Eur. J., 2024, 30, e202302889(1-5).
(13) Han Zhang, Keyuan Zhao, Donghui Wei*, Xuebo Chen*, Chiral phosphoric acid (CPA)-catalyzed transformation reaction of ketene: Competing mechanisms and origin of regio- and stereoselectivities, Mol. Catal., 2024, 560, 114150.
(14) Yang Wang, Donghui Wei*, DFT Study in An Asymmetric Organocatalytic Homologation: Mechanism, Origin of Stereoselectivity, Asian J. Org. Chem., 2024, e202400504.
2023:
(1) Qiao-Yu Zhang, Xing Li, Jing Luo, Xue Li, Jinshuai Song*, Donghui Wei*; Cofactor-Free Dioxygenases-Catalyzed Reaction Pathway via Proton-Coupled Electron Transfer, J. Phys. Chem. B., 2023, 127(1), 95–103.
(2) Dandan Yang, Xian Zhang, Xinghua Wang, Xiao-Ju Si, Jingtao Wang, Donghui Wei*, Mao-Ping Song*, Jun-Long Niu*, Cobalt-Catalyzed Enantioselective C–H Annulation with Alkenes, ACS Catal., 2023, 13, 4250-4260.
(3) Xinghua Wang, Ya-Nan Wang, Zhipeng Pei, Shi-Jun Li, Donghui Wei*, and Yu Lan*; N-Heterocyclic Carbene/Brønsted Acid Cooperatively Catalyzed Conversions of α, β-Unsaturated Carbonyls: Hydrogen Bond Donor/Acceptor-Electrophile/Nucleophile Combination Models, ACS Catal., 2023, 13(1), 612–623.
(4) Qianqian Shi, Kuo-Hong Chen, Limin Guo, Lili Han, Donghui Wei*, Yu Lan*, Deaminative Radical Reactions via Relayed Proton-Coupled Electron Transfer, Org. Chem. Front., 2023, 10, 2155-2164.
(5) Xinghua Wang, Kai Yang, Ya-Nan Wang, Shi-Jun Li*, Donghui Wei*, Yu Lan*, Origins of Catalyst-Controlled Chemoselectivity in Transition-Metal Catalyzed Divergent Epoxide Conversion, ACS Catal., 2023, 13(11), 7616-7626.
(6) Sheng Tao, Yang Wang, Qianxiu Pan, Jixing Zhao, Qingqing Bu, Fei Chen, Jichang Liu, Bin Dai*, Donghui Wei*, and Ning Liu*, Aqueous hydroboration of alkynes via nonclassical generation of N-heterocyclic carbenes, Green Chem., 2023, 25, 6704.
(7) Kuohong Chen, Jiaming Zhang, Qianqian Shi, Lili Han, Dongmin Fu, Donghui Wei* and Yanyan Zhu*, NHC-catalyzed enantioselective radical reactions of enal and pyridinium salt: mechanism and origin of regio- and stereoselectivities, Catal. Sci. Technol., 2023, 13, 5259-5266.
(8) Xinghua Wang, Peng Jin, Shiqiang Li, Yiqiang Wen, Fuke Wang, Huijuan Wei and Donghui Wei*, Effects of Phosphine Ligands in Nickel-Catalyzed Decarbonylation Reactions of Lactone, Org. Biomol. Chem., 2023, 21, 7410–7418.
(9) Li-Li Han, Donghui Wei*, Biomimetic Asymmetric Transamination Reactions Catalyzed by Axial Pyroxamine Organocatalysts: Mechanism and Origin of Stereoselectivity, Mol. Catal., 2023, 549, 1135514.
2022：
(1) Qianqian Shi, Zhipeng Pei, Jinshuai Song, Shi-Jun Li, Donghui Wei*, Michelle L. Coote*, Yu Lan*, Diradical Generation via Relayed Proton-Coupled Electron Transfer, J. Am. Chem. Soc., 2022, 144(7), 3137–3145.
(2) Qiao-Yu Zhang, Yang Wang, Shi-Jun Li, Yanyan Wang*, Donghui Wei*, Organocatalytic insertion into C–B bonds by in situ generated carbene: mechanism, role of the catalyst, and origin of stereoselectivity, Catal. Sci. Technol., 2022, 12, 947-953.
(3) Jiaming Zhang, Qinyu Qiao, Zhoujie Wu, Zhou Pang, Qianqian Shi, Yanyan Wang, Yan Qiao*, Donghui Wei*, The mechanism and origin of selectivities for NHC-catalyzed synthesis of axially chiral benzothiophene/benzofuran-fused biaryls, Org. Biomol. Chem., 2022, 20, 1662-1670.
(4) Shuang-Liang Liu, Xiaoqian Liu, Yang Wang*, Donghui Wei*, Unraveling the mechanism and substituent effects on the N-heterocyclic carbene-catalyzed transformation reaction of enals and imines, Mol. Catal., 2022, 519, 112122.
(5) Chunhui Liu, Peilin Han, Xusheng Zhang, Yan Qiao, Zhihong Xu, Yange Zhang, Dapeng Li, Donghui Wei*, Yu Lan*, NHC-Catalyzed Transformation Reactions of Imines: Electrophilic versus Nucleophilic Attack, J. Org. Chem., 2022, 87(12), 7989–7994.
(6) Yang Wang*, Kaili Gong, Han Zhang, Yue Liu, Donghui Wei*, Mechanism of a cobalt-catalyzed hydroarylation reaction and origin of stereoselectivity, Catal. Sci. Technol., 2022, 12, 4380-4387.
(7) Yang Wang*, Han Zhang, Yue Liu, Kaili Gong, Donghui Wei*, Theoretical investigation on cobalt-catalyzed hydroacylation reaction: Mechanism and origin of stereoselectivity, Mol. Catal., 2022, 527, 112410.
(8) Li-Li Han, Qiao-Yu Zhang, Xue Li, Yan Qiao*, Yu Lan*, Donghui Wei*, Chiral Pyridoxal-Catalyzed Biomimetic Mannich Reaction: Mechanism and Origin of Stereoselectivity, Org. Chem. Front., 2022, 9, 4401–4410.
(9) Xue Li, Xing Li, Qiaoyu Zhang, Peng Lv, Yu Jia*, Donghui Wei*, Cofactor-free ActVA-Orf6 monooxygenase catalysis via proton-coupled electron transfer: a QM/MM study, Org. Biomol. Chem., 2022, 20, 5525-5534.
(10) Junjian Wang, Haotian Luo, Xinghua Wang, Donghui Wei*, Rongqiang Tian*, Zheng Duan*, Dearomatization [4+2] Cycloaddition of Nonactivated Benzene Derivatives, Org. Lett., 2022, 24, 4404–4408.
(11) Zhouli Hu, Chenlong Wei, Qianqian Shi, Xianfang Hong, Jinhua Liu, Xiangui Zhou, Jinna Han, Wei Cao, Ashis Kumar Gupta, Xiaoxiang Zhang, Donghui Wei*, Zhenqian Fu*, Wei Huang, Desymmetrization of N-Cbz glutarimides through N-heterocyclic carbene organocatalysis, Nat. Commun., 2022, 13, 4042.
(12) Limin Guo, Juanjuan Wang, Jing Luo, Qianqian Shi, Donghui Wei* and Xuebo Chen*, Prediction on chemoselectivity for selected organocatalytic reactions by the DFT version of the Hückel-defined free valence index, Catal. Sci. Technol., 2022, 12, 6486-6494.
(13) Jing Luo, Li-Li. Han, Kuohong Chen, Jinshuai Song* and Donghui Wei*, A DFT study on the mechanism and regioselectivity of NHC-catalyzed double acylation of aromatic 1,2-diketones with α,β-unsaturated ketones, New J. Chem., 2022, 46, 17026-17031.
(14) Simiao Zhang, Xiaoxue Wang, Li-Li Han, Jibin Li, Zheng Liang, Donghui Wei*, Ding Du*, Atroposelective Synthesis of Triaryl α-Pyranones with 1,2-Diaxes by N-Heterocyclic Carbene Organocatalysis, Angew. Chem. Int. Ed., 2022, 61(52), e202212005.
(15) Fang Sun, Fangfang Lu, Xue Song, Wenchao Wu, Kai Zhang *, Chenxia Yu, Tuanjie Li, Donghui Wei *, Changsheng Yao *, A combined experimental and computational study of NHC-catalyzed allylation of allenoate with MBH esters: new regiospecific and stereoselective access to 1,5-enyne, Org. Chem. Front., 2022, 9, 51-57.
2021：
(1) Min Zhang, Yang Wang, Shi-Jun Li, Xinghua Wang, Qianqian Shi, Xue Li, Ling-Bo Qu, Donghui Wei*, and Yu Lan*, Multiple Functional Organocatalyst-Promoted Inert C–C Activation: Mechanism and Origin of Selectivities, ACS Catal., 2021, 11(6), 3443-3454.
(2) Min Zhang, Xinghua Wang, Tingting Yang, Yan Qiao* and Donghui Wei*, Theoretical model for N-heterocyclic carbene-catalyzed decarboxylation reactions. Org. Chem. Front., 2021, 8, 3268 - 3273.
(3) Guanjie Wang, Qiao-Chu Zhang, Chenlong Wei, Ye Zhang, Linxue Zhang, Juhui Huang, Donghui Wei*, Zhenqian Fu*, and Wei Huang, Asymmetric Carbene-Catalyzed Oxidation of Functionalized Aldimines as 1,4-Dipoles, Angew. Chem. Int. Ed., 2021, 60(14), 7913-7919.
(4) Guanjie Wang, Min Zhang, Yezhi Guan, Ye Zhang, Xianfang Hong, Chenlong Wei, Pengcheng Zheng*, Donghui Wei*, Zhenqian Fu*, Yonggui Robin Chi* and Wei Huang*, Desymmetrization of Cyclic 1,3-Diketones under N-Heterocyclic Carbene Organocatalysis: Access to Organofluorines with Multiple Stereogenic Centers, Research, 2021, 2021, 9867915.
(5) Qiao-Yu Zhang, Shi-Jun Li, Yang Wang, JinShuai Song, Yu Lan* and Donghui Wei*, Insights into the chiral sulfide/selenide-catalyzed electrophilic carbothiolation of alkynes: mechanism and origin of axial chirality, Org. Chem. Front., 2021, 8, 1983.
(6) Ting‐Ting Yang, Congcong Wang, Shi‐Jun Li, Min Zhang, Donghui Wei* and Yu Lan*, Possible Mechanisms and Origin of Selectivities for Phosphine‐Catalyzed [2+n] (n=3, 4) Annulations of Saturated Amines and δ‐Acetoxy Allenoates. Asian J. Org. Chem. 2021, 10(3), 619-625.
(7) Ting-Ting Yang, Min Zhang, Qiao-Yu Zhang, Congcong Wang, Li-Hui Chen*, Donghui Wei*, Transformation of 1,1′-biphosphirane-M(CO)5 (M = Mo, Cr, W) complexes: Possible mechanisms and reactivity of active intermediates, Comput. Theor. Chem.,2021, 1024, 113420.
(8) Haohua Chen, Yuanyuan Li*, SongLiu, QinXiong, RuopengBai, DonghuiWei* and Yu Lan*, On the mechanism of homogeneous Pt-catalysis: A theoretical view, Coord. Chem. Rev., 2021, 437, 213863.
(9) Zhengqiang Fu, Xinghua Wang, Sheng Tao, Qingqing Bu, Donghui Wei* and Ning Liu*, Manganese Catalyzed Direct Amidation of Esters with Amines, J. Org. Chem., 2021, 86(3), 2339−2358.
(10) Xinghua Wang, Shi-Jun Li, Ya-Nan Wang, Donghui Wei* and Yu Lan*, Theoretical Model for N-Heterocyclic Carbene-Catalyzed Desymmetrizing [4+1] and [4+2] Annulations of an Enal and Aryldialdehyde with 1,3-Cyclopentenedione, Org. Lett., 2021, 23, 2421–2425.
(11) Xinghua Wang, Yang Wang, Donghui Wei* and Yu Lan*, Insight into the organocatalytic arylation of azonaphthalenes with α-chloroaldehydes: the general mechanism and origin of selectivities, Chem. Commun., 2021, 57, 219-222.
(12) Yang Wang, Yan Qiao, Yu Lan* and Donghui Wei*, Predicting the origin of selectivity in NHC-catalyzed ring opening of formylcyclopropane: a theoretical investigation, Catal. Sci. Technol., 2021, 11, 332-337.
(13) Yang Wang, Yue Liu, Kaili Gong, Han Zhang, Yu Lan*, Donghui Wei*, Theoretical study of the NHC-catalyzed C–S bond cleavage and reconstruction reaction: mechanism, stereoselectivity, and role of catalysts, Org. Chem. Front., 2021, 8, 5352.
(14) Jin Wang, Ming-Yue Ju, Xinghua Wang, Yan-Na Ma*, Donghui Wei* and Xuenian Chen*, Hydroboration Reaction and Mechanism of Carboxylic Acids using NaNH2(BH3)2, a Hydroboration Reagent with Reducing Capability between NaBH4 and LiAlH4, J. Org. Chem., 2021, 86(7), 5305–5316.
(15) Rui Ma, Xiaoxue Wang, Qiaoyu Zhang, Lei Chen, Jian Gao, Jie Feng, Donghui Wei*, and Ding Du*, Atroposelective Synthesis of Axially Chiral 4‑Aryl α‑Carbolines via N‑Heterocyclic Carbene Catalysis, Org. Lett., 2021, 23, 4267-4272.
(16) Jiaming Zhang, Jing Luo, Xue Li, Qiaoyu Zhang, Zhoujie Wu, Yu Lan*, and Donghui Wei*, Insights into Organoamine-Catalyzed Asymmetric Synthesis of Axially Chiral Allenoates Using Morita–Baylis–Hillman Carbonates and Trisubstituted Allenoates: Mechanism and Origin of Stereoselectivity, J. Org. Chem., 2021, 86(21), 15276–15283
(17) Xuenian Chen*, Xin-Ran Liu, Xinghua Wang, Xi-Meng Chen, Yi Jing, Donghui Wei*, A safe and efficient synthetic method for alkali metal octahydrotriborates, unravelling a general mechanism for constructing the delta B3 unit of polyhedral boranes, Dalton Trans., 2021, 50, 13676.
(18) Qianqian Deng, Fangjing Mu, Yan Qiao*, Donghui Wei*, N-Heterocyclic Carbene‐Catalyzed Asymmetric C−O Bond Construction Between Benzoic Acid and o-Phthalaldehyde: Mechanism and Origin of Stereoselectivity, Chem. Asian J., 2021, 16(16), 2346-2350.
(19) Zhipeng Pei, Qinyu Qiao, Cunxi Gong, Donghui Wei *, Michelle L *, Electrostatic effects in N-heterocyclic carbene catalysis: revealing the nature of catalysed decarboxylation, Phys. Chem. Chem. Phys., 2021, 23, 24627-24633.
(20) He Zhang, Meng-Chan Sun, Li-Ming Yin, Donghui Wei *, Mao-Ping Song *, Dandan Yang, Jun-Long Niu *, Direct intramolecular C(sp3)–H bond sulfonamidation to synthesize benzosultam derivatives under metal-free conditions. Org. Chem. Front. 2021, 8, 6888-6894.
(21) Yang Wang, Yue Liu, Kaili Gong, Han Zhang, Yu Lan*, Donghui Wei*, Theoretical study of the NHC-catalyzed C–S bond cleavage and reconstruction reaction: mechanism, stereoselectivity, and role of catalysts, Org. Chem. Front., 2021, 8, 5352-5360.
2020：
(1) Yang Wang, Ling-Bo Qu, Yu Lan*, Donghui Wei*, Origin of regio- and stereoselectivity in the NHC-catalyzed reaction of alkyl pyridinium with aliphatic enal, ChemCatChem., 2020, 12(4), 1068-1074.
(2) Qiuli Liu, Yang Wang, Yanyan Wang*, Xue Li, Ling-Bo Qu, Yu Lan, Donghui Wei*, Computational Study on N-Heterocyclic Carbene (NHC)-Catalyzed Intramolecular Hydroacylation-Stetter Reaction Cascade, Mol. Catal., 2020, 484, 110723.
(3) Yang Wang, Donghui Wei*, Mechanistic investigation of N-heterocyclic carbene and Na2CO3 cooperatively catalyzed C(sp3)-F bond activation reaction of fluoroenal, Mol. Catal., 2020, 489, 110944.
(4) Congcong Wang, Shi-Jun Li, Qiao-Chu Zhang, Donghui Wei*, Lina Ding*, Insights into isothiourea-catalyzed asymmetric [3+3] annulation of α,β-unsaturated aryl esters with 2-acylbenzazoles：Mechanism, origin of stereoselectivity and switchable chemoselectivity, Catal. Sci. Technol., 2020, 10, 3664-3669.
(5) Yang Wang, Ling-Bo Qu, Donghui Wei*, and Yu Lan*, Unveiling the Chemo- and Stereoselectivities of NHC-Catalyzed Reactions of an Aliphatic Ester with Aminochalcone, J. Org. Chem., 2020, 85(13), 8437-8446.
(6) Qianqian Deng, Fangjing Mu, Yan Qiao*, Donghui Wei*, A theoretical review for novel Lewis base amine/imine-catalyzed reactions, Org. Biomol. Chem., 2020, 18, 6781-6800.
(7) Min Zhang, Tingting Yang, Qiuli Liu, Yang Wang, Shi-Jun Li*, Xiaojuan Gao*, Donghui Wei*, Origin of diastereoselectivity and catalytic efficiency on Isothiourea-mediated cyclization of carboxylic acid with alkenyl ketone. Comput. Theor. Chem., 2020, 1190, 113004.
(8) Chun-Bo Bo, Qingqing Bu, Xue Li, Ge Ma, Donghui Wei*, Cheng Guo*, Bin Dai, Ning Liu*, Highly Active and Robust Ruthenium Complexes Based on Hemilability of Hybrid Ligands for C-H Oxidation, J. Org. Chem., 2020, 85(6), 4324-4334.
(9) Sheng Tao, Qingqing Bu, Qianqian Shi, Donghui Wei*, Bin Dai*, Ning Liu*, Synthesis of Benzodiazepines via Ring Opening/Ring Closure of Benzimidazole Salts. Chem. Eur. J., 2020, 26(15), 3252-3258.
(10) Hao Cui, Ke Li, Yue Wang, Manman Song, Congcong Wang, Donghui Wei*, Er-Qing Li*, Zheng Duan* and François Mathey, Copper(I)/Ganphos catalysis: enantioselectivasase synthesis of diverse spirooxindoles using iminoesters and alkyl substituted methyleneindolinones, Org. Biomol. Chem., 2020, 18, 3740–3746.
(11) Congcong Wang, Shi-Jun Li, Min Zhang, Donghui Wei* and Lina Ding*, Origin of stereoselectivity in an isothiourea catalyzed Michael addition reaction of aryl ester with vinyl disulfone, New J. Chem., 2020, 44, 17906–17911.
(12) Wen-Yue Song, Qiuli Liu, Qingqing Bu, Donghui Wei*, Bin Dai, and Ning Liu*, Rational Design of Cobalt Complexes Based on the trans Effect of Hybrid Ligands and Evaluation of their Catalytic Activity in the Cycloaddition of Carbon Dioxide with Epoxide, Organometallics, 2020, 39(19), 3546–3561.
(13) Fei Chen, Sheng Tao, Qian-Qian Deng, Donghui Wei*, Ning Liu*, and Bin Dai*, Binuclear Tridentate Hemilabile Copper(I) Catalysts for Utilization of CO2 into Oxazolidinones from Propargylic Amines, J. Org. Chem., 2020, 85(23), 15197-15212.
(14) Min Wang, Tingting Yang, Rongqiang Tian*, Donghui Wei*, Zheng Duan* and François, Mathey The chemistry of phosphirane-substituted phosphinidene complexes, Chem. Commun., 2020, 56, 9707.
(15) Qianqian Deng, Yang Wang, Shi-Jun Li*, Ling-Bo Qu, Yu Lan and Donghui Wei*, Origin and stabilization of axial chirality in the construction of naphthyl-C2-indoles: a DFT study, Org. Chem. Front., 2020, 7, 3166.
(16) Qianqian Deng, Shi-Jun Li, Donghui Wei*, and Yu Lan*, Insights into Lewis base-catalyzed chemoselective [3 + 2] and [3 + 4] annulation reactions of MBH carbonates, Org. Chem. Front., 2020, 7, 1828.
(17) Junjian Wang, Donghui Wei*, Zheng Duan*, and Francois, Mathey Cleavage of the Inert C(sp2)-Ar σ‑Bond of Alkenes by a Spatial Constrained Interaction with Phosphinidene, J. Am. Chem. Soc. 2020, 142(50) 20973-20978.
(18) Guanjie Wang, Qianqian Shi, Wanyao Hu, Tao Chen, Yingying Guo, Zhouli Hu, Minghua Gong, Jingcheng Guo, Donghui Wei*, Zhenqian Fu* and Wei Huang*, Organocatalytic asymmetric N-sulfonyl amide C-N bond activation to access axially chiral biaryl amino acids, Nat. Commun., 2020 11, 946.
(19) Shi-Jun Li, Xue Li, Huilin Mo, Ling-Bo Qu, Donghui Wei*, and Yu Lan*, With metal or not? a computationally predicted rule for a dirhodium catalyst in [3+3] cycloadditions of triazole with thiirane, Chem. Commun., 2020, 56, 4732.
(20) Xue Li, Jun Xu, Shi-Jun Li, Ling-Bo Qu, Zhongjun Li, Yonggui Robin Chi, Donghui Wei* and Yu Lan*, Prediction of NHC-catalyzed chemoselectivefunctionalizations of carbonyl compounds:a general mechanistic map, Chem. Sci., 2020, 11, 7214.
(21) Fang Sun, Tingrui Yin, Yang Wang, Anni Feng, Liuqing Yang, Wenchao Wu, Chenxia Yu, Tuanjie Li*, Donghui Wei*, and Changsheng Yao*, A combined experimental and computational study of NHC-promoted desulfonylation of tosylated aldimines, Org. Chem. Front., 2020, 7, 578.
(22) Xinghua Wang, Yang Wang, Jinshuai Song*, and Donghui Wei*, Insights into N-heterocyclic carbene and Lewis acid cooperatively catalyzed oxidative [3 + 3] annulation reactions of α, β-unsaturated aldehyde with 1,3-dicarbonyl compounds, Org. Chem. Front., 2020, 7, 1113.
(23) Wenchao Wu, Shuangli Xu, Yan Zhang, Xiu Wang, Ruotong Li, Fang Sun, Chenxia Yu, Tuanjie Li*, Donghui Wei*, and Changsheng Yao*, NHC-catalyzed β-specific addition of N-based nucleophiles to allenoates, Org. Chem. Front., 2020, 7, 1593.
2019：
(1) Yang Wang*, Ling-Bo Qu, Donghui Wei*, Prediction on the Origin of Selectivities in Base-controlled Switchable NHC-catalyzed Transformations, Chem. Asian J., 2019, 14(2), 293-300.
(2) Yang Wang, Qiu-Yu Wu, Tian-Hua Lai, Kai-Jun Zheng, Ling-Bo Qu*, Donghui Wei*, Prediction on the origin of selectivities of NHCcatalyzed asymmetric dearomatization (CADA) reactions. Catal. Sci. Technol., 2019, 9, 465-476.
(3) Yan Qiao, Jimin Zhao, Junbiao Chang*, Donghui Wei*, Insights into the Oxidative Palladium-Catalyzed Regioselective Synthesis of 3-Arylindoles from N-Ts-Anilines and Styrenes: A Computational Study. ChemCatChem., 2019, 11(2), 780-789.
(4) Xue Li, Shi-Jun Li, Yanyan Wang, Yang Wang, Ling-Bo Qu, Zhongjun Li* and Donghui Wei*, Insights into NHC-catalyzed oxidative a-C(sp3)-H activation of aliphatic aldehydes and cascade [2+3] cycloaddition with azomethine imines. Catal. Sci. Technol., 2019, 9, 2514-2522.
(5) Xue Li, Ruihong Duan, Yanyan Wang, Ling-Bo Qu, Zhongjun Li* and Donghui Wei*, Insights into N‑Heterocyclic Carbene-Catalyzed Oxidative α‑C(sp3)-H Activation of Aliphatic Aldehydes and Cascade [2 + 2] Cycloaddition with Ketimines. J. Org. Chem., 2019, 84(10), 6117-6125.
(6) Yang Wang, Ling-Bo Qu, Yu Lan*, Donghui Wei*, Unravelling the Mechanism and Selectivity of the NHC-catalyzed Three-Membered Ring-Opening/Fluorination of Epoxy Enals: A DFT Study. ChemCatChem, 2019, 11(12), 2919-2925.
(7) Qiuli Liu, Lin Sun, Shi-Jun Li*, Xue Li, Ling-Bo Qu, Yu Lan, Donghui Wei*, Insights into N-Heterocyclic Carbene (NHC)-Catalyzed Asymmetric Addition of 2H-Azirine with Aldehyde, Chem. Asian J., 2019, 14(11), 2000-2007.
(8) Si-Cong Liu, Xue Li, Sh-Jun Li*, Donghui Wei*, Insight into Isothiourea-Catalyzed Enantioselective Addition of Saturated Esters to Iminium Ions, Chem. Asian J., 2019, 14(23), 4322-4327.
(9) Xi-Meng Chen, Jin Wang, Si-Cong Liu, Jie Zhang*, Donghui Wei*, and Xuenian Chen*, Controllable syntheses of B/N anionic aminoborane chain complexes by the reaction of NH3BH3 with NaH and the mechanistic study, Dalton Trans., 2019, 48, 14984-14988.
(10) Yu Guo, Xinghua Wang,Nana Ma, Yilin Cao, Sajjad Hussain, Jie Zhang*, Donghui Wei*, Xuenian Chen*， Mechanisms of the reactions of B‐Substituted Amine Boranes with THF·BH3, Eur. J. Inorg. Chem., 2019, 2019(47), 4994-4999.
(11) Xi-Meng Chen, Si-Cong Liu, Cong-Qiao Xu, Yi Jing, Donghui Wei*, Jun Li* and Xuenian Chen*, Unravelling a general mechanism of converting ionic B/N complexes into neutral B/N analogues of alkanes: Hδ+…Hδ– dihydrogen bonding assisted dehydrogenation, Chem. Commun., 2019, 55, 12239.
(12) Yingying Guo, Zhoulu Wang, Ying Zhu, Qiaochu Zhang, Donghui Wei*, Xiang Liu* and Zhenqian Fu*, Access to polyfunctionalized carbazoles through π-extension of 2-methyl-3-oxoacetate indoles, Org. Chem. Front., 2019, 6, 3741.
(13) Qianqian Shi, Wei Wang, Yang Wang, Yu Lan, Changsheng Yao* and Donghui Wei*, Prediction on the origin of chemoselectivity in Lewis base-mediated competition cyclizations between allenoates and chalcones: a computational study, Org. Chem. Front., 2019, 6, 2692.
(14) Sha Li, Ziwei Tang, Yang Wang, Dan Wang, Zhanlin Wang, Chenxia Yu, Tuanjie Li, Donghui Wei*, and Changsheng Yao*, NHC-Catalyzed Aldol-Like Reactions of Allenoates with Isatins: Regiospecific Syntheses of γ‑Functionalized Allenoates, Org. Lett., 2019, 21, 1306-1310.
(15) Kai Sun, Shi-Jun Li, Xiao-Lan Chen*, Yan Liu, Xian-Qiang Huang, Donghui Wei*, Ling-Bo Qu, Yu-Fen Zhao and Bing Yu, Silver-catalyzed decarboxylative radical cascade cyclization toward benzimidazo [2,1-a] isoquinolin- 6(5H)-ones, Chem. Commun., 2019, 55, 2861.
(16) Qiao-Chu Zhang, Xue Li, Xinghua Wang, Shi-Jun Li*, Ling-Bo Qu, Yu Lan and Donghui Wei *, Insights into highly selective ring expansion of oxaziridines under Lewis base catalysis: a DFT study, Org. Chem. Front., 2019, 6, 679.
2018：
(1) Ning Liu*, Yafei Xie, Chuan Wang, Shijun Li, Donghui Wei*, Bin Dai*, Cooperative Muti-Functional Organocatalysts for Ambient Conversion of Carbon Dioxide into Cyclic Carbonates, ACS Catal., 2018, 8, 9945−9957.
(2) Yang Wang, Cong Du, Yanyan Wang, Xiaokang Guo, Lei Fang, Mao-Ping Song, Jun-Long Niu*, and Donghui Wei*, High-Valent Cobalt Catalyzed C-H Activation/Annulation of 2-Benzamidopyridine 1-Oxide with Terminal Alkyne: A Combined Theoretical and Experimental Study, Adv. Synth. Catal., 2018, 360(14), 2668-2677.
(3) Yang Wang, Donghui Wei*, WenJing Zhang, Recent Advances on Computational Investigations of N-Heterocyclic Carbene Catalyzed Cycloaddition/Annulation Reactions: Mechanism and Origin of Selectivities, ChemCatChem, 2018, 10, 338–360.
(4) Qianqian Shi, Yang Wang, Yanyan Wang, Ling-Bo Qu, Yan Qiao*, and Donghui Wei*, Insights into N-heterocyclic carbene-catalyzed [3 + 4] annulation reactions of 2-bromoenals with N-Ts hydrazones, Org. Chem. Front., 2018, 5, 2739 -2748.
(5) Shi Qianqian; Zhang Wei; Wang Yang; Qu Lingbo; Wei Donghui*, Insights into the isothiourea-catalyzed asymmetric [4 + 2] annulation of phenylacetic acid with alkylidene pyrazolone, Org. Biomol. Chem., 2018,16, 2301-2311.
(6) Xue Li, Mingsheng Tang, Yanyan Wang, Yang Wang, Zhongjun Li*, Ling-Bo Qu, Donghui Wei*, Insights into the N-Heterocyclic Carbene (NHC)-Catalyzed Intramolecular Cyclization of Aldimines: General Mechanism and Role of Catalyst, Chem Asian. J., 2018, 13(13), 1710-1718.
(7) Yang Wang, Shou-Ren Zhang, Yanyan Wang, Ling-Bo Qu*, and Donghui Wei*, Insights into the NHC-catalyzed cascade Michael/aldol/lactamization reaction: mechanism and origin of stereoselectivity, Org. Chem. Front., 2018, 5, 2065-2072.
(8) Yanyan Wang, Yang Wang, Mingsheng Tang, Ling-Bo Qu, Zhongjun Li*, and Donghui Wei*, Insights into the N-Heterocyclic Carbene (NHC)-Catalyzed Oxidative γ-C(sp3) −H Deprotonation of Alkylenals and Cascade [4 + 2] Cycloaddition with Alkenylisoxazoles, J. Org. Chem., 2018, 83(15), 8543–8555.
(9) Yang Wang, Yanyan Wang, Xinghua Wang, Xue Li, Ling-Bo Qu*, and Donghui Wei*, Competing Mechanisms and Origins of Chemo- and Stereo-Selectivities of 2 NHC-Catalyzed Reactions of Enals with 2-Aminoacrylates, Catal. Sci. Technol., 2018, 8, 4229-4240.
(10) Qianqian Shi, Yang Wang, Donghui Wei*, Theoretical study on DABCO-catalyzed ring expansion of cyclopropyl ketone: Mechanism, chemoselectivity, and role of catalyst, Comput. Theor. Chem., 2018, 1123, 20–25.
(11) Qiuli Liu, Shi-Jun Li*, Xue Li, Ling-Bo Qu, Donghui Wei*, A computational study on the 4-dimethylaminopyridine (DMAP)-catalyzed regioselective [2+4] cyclization of allenic ester with cyclic ketimine, ChemistrySelect, 2018, 3, 10553–10558.
(12) Chunhui Liu, Peilin Han, Zhizhong Xie, Zhihong Xu, Donghui Wei*, Insights into Ag(I)-catalyzed addition reactions of amino alcohols to electron-deficient olefins: competing mechanisms, role of catalyst, and origin of chemoselectivity, RSC Adv., 2018, 8, 40338–40346.
2017:
(1) Donghui Wei, Xiaoqin Huang, Yan Qiao, Jingjing Rao, Lu Wang, Fei Liao, Chang-Guo Zhan*, Catalytic Mechanisms for Cofactor-Free Oxidase-Catalyzed Reactions: Reaction Pathways of Uricase-Catalyzed Oxidation and Hydration of Uric Acid, ACS Catal., 2017, 7, 4623−4636.
(2) Yang Wang, Yan Qiao, Donghui Wei*, Mingsheng Tang, Computational study on NHC-catalyzed enantioselective and chemoselective fluorination of aliphatic aldehydes, Org. Chem. Front., 2017, 4, 1987-1998.
(3) Yang Wang, Donghui Wei*, Mingsheng Tang, Computational Study on γ-C–H Functionalization of α,β-Unsaturated Ester Catalyzed by N-Heterocyclic Carbene: Mechanisms, Origin of Stereoselectivity, and Role of Catalyst, J. Org. Chem., 2017, 82(24), 13043−13050.
(4) Wei Zhang, Yan Qiao, Yang Wang, Mingsheng Tang, Donghui Wei*, Theoretical investigation toward organophosphine-catalyzed [3+3] annulation of Morita–Baylis–Hillman carbonates with azomethine imines: Mechanism, origin of stereoselectivity, and role of catalyst, Int. J. Quantum Chem., 2017, 117(11), e25367.
(5) Wei Zhang, Yang Wang, Lidong Wang, Zhiyu Wang, Donghui Wei*, Mingsheng Tang, Insights into chemoselective fuorination reaction of alkynals via N‑heterocyclic carbene and Brønsted base cooperative catalysis, Theor. Chem. Acc., 2017, 136, 94.
(6) Wei Wang, Donghui Wei*, A DFT Study of N-Heterocyclic Carbene Catalyzed [4+2] Annulation between Saturated Carboxylate with ortho-Quinone Methide: Possible Mechanisms and Origin of Enantioselectivity, ChemistrySelect, 2017, 2, 8856-8864.
(7) Wei Wang, Yang Wang, Linjie Zheng, Yan Qiao, Donghui Wei*, A DFT Study on Mechanisms and Origin of Selectivity of Phosphine-Catalyzed Vicinal Acylcyanation of Alkynoates, ChemistrySelect, 2017, 2, 5266–5273.
(8) Xue Li, Donghui Wei*, Zhongjun Li*, Theoretical Study on DBU-Catalyzed Insertion of Isatins into Aryl Difluoronitromethyl Ketones: A Case for Predicting Chemoselectivity Using Electrophilic Parr Function, ACS Omega, 2017, 2, 7029−7038.
2016：
(1) Yanyan Wang, Donghui Wei*, Yang Wang, Wenjing Zhang, Mingsheng Tang*, N-Heterocyclic Carbene (NHC)-Catalyzed sp (3) beta-C-H Activation of Saturated Carbonyl Compounds: Mechanism, Role of NHC, and Origin of Stereoselectivity, ACS Catal., 2016, 6, 279-289.
(2) Yang Wang, Mingsheng Tang, Yanyan Wang, Donghui Wei*, Insights into Stereoselective Aminomethylation Reaction of alpha,beta-Unsaturated Aldehyde with N,O-Acetal via N-Heterocyclic Carbene and Bronsted Acid/Base Cooperative Organocatalysis, J. Org. Chem., 2016, 81(13), 5370-5380.
(3) Yang Wang, Bohua Wu, Linjie Zheng, Mingsheng Tang*, Donghui Wei*, DFT perspective toward [3+2] annulation reaction of enals with α-ketoamides through NHC and Brønsted acid cooperative catalysis: mechanism, stereoselectivity, and role of NHC, Org. Chem. Front., 2016, 3, 190-203.
(4) Yang Wang, Bohua Wu, Haoyang Zhang, Donghui Wei*, Mingsheng Tang, A computational study on the N-heterocyclic carbene-catalyzed C-sp2-C-sp3 bond activation/ [4+2] cycloaddition cascade reaction of cyclobutenones with imines: a new application of the conservation principle of molecular orbital symmetry, Phys. Chem. Chem. Phys., 2016, 18, 19933-19943.
(5) Yan Qiao, Xinhuan Chen, Donghui Wei*, Junbiao Chang*, Insights into the Competing Mechanisms and Origin of Enantioselectivity for N-Heterocyclic Carbene-Catalyzed Reaction of Aldehyde with Enamide, Sci. Rep., 2016, 6, 38200.
(6) Donghui Wei*, Xinju Zhu*, Jun-Long Niu*, Mao-Ping Song*, High-Valent-Cobalt-Catalyzed C-H Functionalization Based on Concerted Metalation-Deprotonation and Single-Electron-Transfer Mechanisms, ChemCatChem, 2016, 8, 1242-1263.
(7) Linjie Zheng, Yang Wang, Donghui Wei*, Yan Qiao*, Insights into N-Heterocyclic Carbene-Catalyzed [4+2] Annulation Reaction of Enals with Nitroalkenes: Mechanisms, Origin of Chemo- and Stereoselectivity, and Role of Catalyst, Chem Asian. J., 2016, 11, 3046-3054.
(8) Linjie Zheng, Mingsheng Tang, Yang Wang, Xiaokang Guo, Donghui Wei*, Yan Qiao*, A DFT study on PBu3-catalyzed intramolecular cyclizations of N-allylic substituted alpha-amino nitriles for the formation of functionalized pyrrolidines: mechanisms, selectivities, and the role of catalysts, Org. Biomol. Chem., 2016,14, 3130-3141.
(9) Wei Zhang, Yang Wang, Donghui Wei*, Mingsheng Tang, Xinju Zhu*, A DFT study on NHC-catalyzed intramolecular aldehyde-ketone crossed-benzoin reaction: mechanism, regioselectivity, stereoselectivity, and role of NHC, Org. Biomol. Chem., 2016, 14, 6577-6590.
(10) Yan Qiao, Wanjing Yang, Donghui Wei*, Junbiao Chang*, Theoretical investigations toward TMEDA-catalyzed [2+4] annulation of allenoate with 1-aza-1,3-diene: mechanism, regioselectivity, and role of the catalyst, RSC Adv., 2016, 6, 70723-70731.
2015：
(1) Xiao-Kang Guo, Lin-Bao Zhang, Donghui Wei*, Jun-Long Niu*, Mechanistic insights into cobalt(ii/iii)-catalyzed C-H oxidation: a combined theoretical and experimental study, Chem. Sci., 2015, 6,7059-7071.
(2) Yan Qiao, Donghui Wei*, Junbiao Chang*, Insights into the Unexpected Chemoselectivity for the N-Heterocyclic Carbene-Catalyzed Annulation Reaction of Allenals with Chalcones, J. Org. Chem., 2015, 80(17), 8619-8630.
(3) Yang Wang, Linjie Zheng, Donghui Wei*, Mingsheng Tang*, A quantum mechanical study of the mechanism and stereoselectivity of the N-heterocyclic carbene catalyzed [4+2] annulation reaction of enals with azodicarboxylates, Org. Chem. Front. , 2015, 2, 874-884.
(4) Donghui Wei, Mingsheng Tang, Chang-Guo Zhan*, Fundamental reaction pathway and free energy profile of proteasome inhibition by syringolin A (SylA), Org. Biomol. Chem., 2015, 13, 6857-6865.
(5) Yanyan Wang, Yang Wang, Wenjing Zhang, Yanyan Zhu, Donghui Wei*, Mingsheng Tang *, Mechanisms and stereoselectivities of the Rh(I)-catalyzed carbenoid carbon insertion reaction of benzocyclobutenol with diazoester, Org. Biomol. Chem., 2015, 13, 6587-6597.
(6) Shijun Li, Huabiao Tang, Yang Wang, Yanyan Zhu, De-Cai Fang, Donghui Wei*, Mingsheng Tang *, A DFT study on the competing mechanisms of PPh3-catalyzed [3+3] and [3+2] annulations between 5-acetoxypenta-2,3-dienoate and 1C,3O-bisnucleophiles, J. Mol. Catal. A. Chem., 2015, 407, 137-146.
(7) Yang Wang, Xiaokang Guo, Mingsheng Tang *, Donghui Wei*, Theoretical Investigations toward the Asymmetric Insertion Reaction of Diazoester with Aldehyde Catalyzed by N-Protonated Chiral Oxazaborolidine: Mechanisms and Stereoselectivity, J. Phys. Chem. A, 2015, 119(30), 8422-8431.
(8) Yang Wang, Xiaokang Guo, Bohua Wu, Donghui Wei*, Mingsheng Tang *, Mechanistic and stereoselectivity study for the reaction of trifluoropyruvates with arylpropenes catalyzed by a cationic Lewis acid rhodium complex, RSC Adv., 2015, 5, 100147-100158.
(9) Wei Zhang, Xiaoyang Zhao, Yan Qiao*, Xiaokang Guo, Yanyan Wang, Donghui Wei*, Mingsheng Tang, Junlong Niu*, A DFT study on the reaction mechanisms of phosphonation of heteroaryl N-oxides with H-phosphonates, Comput. Theor. Chem., 2015, 1071, 33-38.
2014：
(1) Zhenyu Li, Donghui Wei*, Yang Wang, Yanyan Zhu*, Mingsheng Tang, DFT Study on the Mechanisms and Stereoselectivities of the [4+2] Cycloadditions of Enals and Chalcones Catalyzed by N-Heterocyclic Carbene, J. Org. Chem., 2014, 79(7), 3069-3078.
(2) Yunxia Li, Yanyan Zhu*, Wenjing Zhang, Donghui Wei*, Yingying Ran, Qilin Zhao, Mingsheng Tang, A DFT study on the reaction mechanism of dimerization of methyl methacrylate catalyzed by N-heterocyclic carbene, Phys. Chem. Chem. Phys., 2014, 16, 20001-20008.
(3) Yang Wang, Donghui Wei*, Wenjing Zhang, Yanyan Wang, Yanyan Zhu, Yu Jia, Mingsheng Tang*, A theoretical study on the mechanisms of the reactions between 1,3-dialkynes and ammonia derivatives for the formation of five-membered N-heterocycles, Org. Biomol. Chem., 2014, 12, 7503-7514.
(4) Mengmeng Zhang, Donghui Wei*, Yang Wang, Suiji Li, Jiefei Liu, Yanyan Zhu*, Mingsheng Tang, DFT study on the reaction mechanisms and stereoselectivities of NHC-catalyzed [2 + 2] cycloaddition between arylalkylketenes and electron-deficient benzaldehydes, Org. Biomol. Chem., 2014, 12, 6374-6383.
(5) Yang Wang, Donghui Wei*, Zhenyu Li, Yanyan Zhu, Mingsheng Tang*, DFT Study on the Mechanisms and Diastereoselectivities of Lewis Acid-Promoted Ketene-Alkene [2+2] Cycloadditions: What is the Role of Lewis Acid in the Ketene and C = X (X = O, CH2, and NH) [2+2] Cycloaddition Reactions? J. Phys. Chem. A., 2014, 118(24), 4288-4300.
(6) Xiaokang Guo, Lihui Chen, Yanyan Zhu, Anqi Zhang, Donghui Wei*, Mingsheng Tang*, A density functional theory study on lewis acid-catalyzed transesterification of β-oxodithioesters，Int. J. Quantum. Chem., 2014, 114(13), 862-868.
(7) Yanyan Zhu*, Hongge Zhao, Chunmei Liu, Donghui Wei*, Xue Li, Shijun Li, Mingsheng Tang, DFT studies on inclusion complexes of 1-phenyl-1-propanol enantiomers with modified cyclic decapeptides, Struct. Chem., 2014, 25, 699-705.
(8) Yang Wang, Jianye Ren, Sujie Qi, Donghui Wei*, Mingsheng Tang*, Mechanistic insights into the stereoselective C2-functionalization of 1-substituted imidazoles with cyanophenylacetylene and aldehydes, Comput. Theor. Chem., 2014, 1049), 35-41.
(9) Yanyan Zhu, Mingqiong Tong, Chunmei Liu, Chen Song, Donghui Wei*, Qilin Zhao, Mingsheng Tang*, Molecular dynamics simulations on inclusion complexes for chiral enantiomers with heterocyclic cyclodecapeptide, Comput. Theor. Chem., 2014, 1027, 46-52.
2013：
(1) Wenjing Zhang, Donghui Wei*, Mingsheng Tang*, DFT investigation on mechanisms and stereoselectivities of [2 + 2 + 2] multimolecular cycloaddition of ketenes and carbon disulfide catalyzed by N-heterocyclic carbenes, J. Org. Chem., 2013, 78(23), 11849-11859.
(2) Donghui Wei, Lei Fang, Mingsheng Tang, Chang-Guo Zhan*, Fundamental Reaction Pathway for Peptide Metabolism by Proteasome: Insights from First-Principles Quantum Mechanical/Molecular Mechanical Free Energy Calculations, J. Phys. Chem. B., 2013, 117(43), 13418-13434.
(3) Donghui Wei, Xiaoqin Huang, Junjun Liu, Mingsheng Tang, Chang-Guo Zhan*, Reaction Pathway and Free Energy Profile for Papain-Catalyzed Hydrolysis of N-Acetyl-Phe-Gly 4-Nitroanilide, Biochemistry, 2013, 52(30), 5145-5154.
(4) Shijun Li, Donghui Wei*, Yanyan Zhu*, Mingsheng Tang, A DFT study on the mechanisms of three-component reaction between imidazoles, isocyanates and cyanophenylacetylene, Comput. Theor. Chem., 2013, 1017,168-173.
(5) Yang Wang, Donghui Wei*, Yanyan Zhu*, Pu Liu, Mingsheng Tang, A DFT study on the reaction mechanisms of isocyanide-based multicomponent synthesis of polysubstituted cyclopentenes, Comput. Theor. Chem., 2013, 1018(15), 85-90.
2012:
(1) Donghui Wei, Beilei Lei, Mingsheng Tang, Chang-Guo Zhan*, Fundamental Reaction Pathway and Free Energy Profile for Inhibition of Proteasome by Epoxomicin, J. Am. Chem. Soc., 2012, 134(25), 10436-10450.
2011:
(1) Donghui Wei, Yanyan Zhu*, Cong Zhang, Dongzhen Sun, Wenjing Zhang, Mingsheng Tang *, A DFT study on enantioselective synthesis of aza-beta-lactams via NHC-catalyzed [2+2] cycloaddition of ketenes with diazenedicarboxylates, J. Mol. Catal. A. Chem., 2011, 334(1-2), 108-115.
(2) Donghui Wei, Mingsheng Tang *, Wenjing Zhang, Jing Zhao, Ling Sun, Chufeng Zhao, Homgming Wang, A Density Functional Theory Study of the Enantioselective Reduction of Prochiral Ketones Promoted by Chiral Spiroborate Esters, Int. J. Quantum. Chem., 2011, 111(3), 596-605.
(3) Donghui Wei, Liangguang Wang, Mingsheng Tang*, A DFT study on the thermal reaction mechanisms of fluorobutanesulfonyl azide with pyrazine under solvent free condition, Comput. Theor. Chem., 2011, 968(1-3), 39-43.
2010:
(1) Donghui Wei, Wenjing Zhang, Yanyan Zhu*, Mingsheng Tang*, A DFT study on the reaction mechanisms of ketene-ketone [2+2+2] cycloaddition to form 3-aryglutaric anhydrides under a Lewis acid catalysis: What is the role of BF3? J. Mol. Catal. A. Chem., 2010, 326(1-2), 41-47.
(2) Donghui Wei, Chengxing Cui, Zhibo Qu, Yanyan Zhu*, Mingsheng Tan*, A computational study on the reaction mechanisms of N-formylation of amines under a Lewis acid catalysis, J. Mol. Struct-Theochem., 2010, 951(1-3), 89-92.
2009:
(1) Donghui Wei, Mingsheng Tang *, DFT Study on the Mechanisms of Stereoselective C (2)-Vinylation of 1-Substituted Imidazoles with 3-Phenyl-2-propynenitrile, J. Phys. Chem. A., 2009, 113(41), 11035-11041.
(2) Donghui Wei, Mingsheng Tang *, Jing Zhao, Ling Sun, Wenjing Zhang, Chufeng Zhao, Shouren Zhang, Hongming Wang, A DFT study of the enantioselective reduction of prochiral ketones promoted by pinene-derived amino alcohols, Tetrahedron-Asymmetry, 2009, 20(9), 1020-1026.
2008:
(1) 魏东辉，唐明生*，王红明*，李松，赵晶，赵础峰，N'-苯亚甲基-苯并酰肼气相高温分解反应机理的密度泛函研究，化学学报，2008，66（03）：321-324。
