(1) Wei, Donghui，Lei, Beilei，Tang, Mingsheng，Zhan, Chang-Guo*，Fundamental Reaction Pathway and Free Energy Profile for Inhibition of Proteasome by Epoxomicin，Journal of the American Chemical Society，2012，134（25）：10436-10450。
(2) Guo, Xiao-Kang，Zhang, Lin-Bao，Wei, Donghui*,Niu,Jun-Long*， Mechanistic insights into cobalt(ii/iii)-catalyzed C-H oxidation: a combined theoretical and experimental study，Chemical Science，2015，6（12）：7059-7071。
(3) Wang, Yanyan，Wei, Donghui*，Wang, Yang，Zhang, Wenjing，Tang, Mingsheng*,N-Heterocyclic Carbene (NHC)-Catalyzed sp(3) beta-C-H Activation of Saturated Carbonyl Compounds: Mechanism, Role of NHC, and Origin of Stereoselectivity，Acs Catalysis，2016，6（1）：279-289。
(4) Li, Yunxia，Zhu, Yanyan*, Zhang, Wenjing，Ran, Yingying，Wei, Donghui*,Zhao, Qilin，Tang, Mingsheng，A DFT study on the reaction mechanism of dimerization of methyl methacrylate catalyzed by N-heterocyclic carbene，Physical Chemistry Chemical Physics，2014，16（37）：20001-20008。
(5) Qiao, Yan，Wei, Donghui*,Chang, Junbiao*，Insights into the Unexpected Chemoselectivity for the N-Heterocyclic Carbene-Catalyzed Annulation Reaction of Allenals with Chalcones，Journal of Organic Chemistry，2015，80（17）：8619-8630。
(6) Li, Zhenyu，Wei, Donghui*，Wang, Yang，Zhu, Yanyan*，Tang,Mingsheng，DFT Study on the Mechanisms and Stereoselectivities of the [4+2] Cycloadditions of Enals and Chalcones Catalyzed by N-Heterocyclic Carbene，Journal of Organic Chemistry，2014，79（7）：3069-3078。
(7) Zhang, Wenjing，Wei, Donghui*，Tang, Mingsheng*，DFT investigation on mechanisms and stereoselectivities of [2 + 2 + 2] multimolecular cycloaddition of ketenes and carbon disulfide catalyzed by N-heterocyclic carbenes.，Journal of Organic Chemistry，2013，78（23）：11849-11859。
(8) Wang, Yang，Wu, Bohua，Zheng, Linjie，Tang, Mingsheng*，Wei, Donghui*，DFT perspective toward [3 + 2] annulation reaction of enals with α-ketoamides through NHC and Br?nsted acid cooperative catalysis: mechanism, stereoselectivity, and role of NHC，Organic Chemistry Frontiers，2016，3（2）：190-203。
(9) Wang, Yang，Zheng, Linjie，Wei, Donghui*，Tang, Mingsheng*，A quantum mechanical study of the mechanism and stereoselectivity of the N-heterocyclic carbene catalyzed [4+2] annulation reaction of enals with azodicarboxylates，Organic Chemistry Frontiers，2015，2（8）：874-884。
(10) Wang, Yang，Guo, Xiaokang，Wu, Bohua， Wei, Donghui*，Tang, Mingsheng*，Mechanistic and stereoselectivity study for the reaction of trifluoropyruvates with arylpropenes catalyzed by a cationic Lewis acid rhodium complex，Rsc Advances，2015，5（121）：100147-100158。
(11) Li, Shijun，Tang, Huabiao，Wang, Yang，Zhu, Yanyan，Fang, De-Cai，Wei, Donghui*，Tang, Mingsheng*，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，Journal of Molecular Catalysis A: Chemical，2015，407：137-146。
(12) Wang, Yang，Guo, Xiaokang，Tang, Mingsheng*，Wei, Donghui*，Theoretical Investigations toward the Asymmetric Insertion Reaction of Diazoester with Aldehyde Catalyzed by N-Protonated Chiral Oxazaborolidine: Mechanisms and Stereoselectivity，Journal of Physical Chemistry A，2015，119（30）：8422-8431。
(13) Wang, Yang，Wei, Donghui*，Li, Zhenyu，Zhu, Yanyan，Tang,Mingsheng*，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?，Journal of Physical Chemistry A，2014，118（24）：4288-4300。
(14) Wang, Yanyan ，Wang, Yang，Zhang, Wenjing，Zhu, Yanyan，Wei, Donghui*，Tang, Mingsheng*，Mechanisms and stereoselectivities of the Rh(I)-catalyzed carbenoid carbon insertion reaction of benzocyclobutenol with diazoester，Organic and Biomolecular Chemistry，2015，13（23）：6587-6597。
(15) Wei, Donghui，Tang, Mingsheng，Zhan, Chang-Guo*，Fundamental reaction pathway and free energy profile of proteasome inhibition by syringolin A (SylA)，Organic and Biomolecular Chemistry，2015，13（24）：6857-6865。
(16) Wang, Yang，Wei, Donghui*，Zhang, Wenjing，Wang, Yanyan，Zhu, Yanyan，Jia, Yu，Tang, Mingsheng*，A theoretical study on the mechanisms of the reactions between 1,3-dialkynes and ammonia derivatives for the formation of five-membered N-heterocycles.，Organic and Biomolecular Chemistry，2014，12（38）：7503-7514。
(17) Zhang, Mengmeng，Wei, Donghui*，Wang, Yang，Li, Suiji，Liu,Jiefei，Zhu, Yanyan*，Tang, Mingsheng，DFT study on the reaction mechanisms and stereoselectivities of NHC-catalyzed [2 + 2] cycloaddition between arylalkylketenes and electron-deficient benzaldehydes.，Organic and Biomolecular Chemistry，2014，12（33）：6374-6383。
(18) Wei, Donghui，Fang, Lei，Tang, Mingsheng，Zhan, Chang-Guo*，Fundamental Reaction Pathway for Peptide Metabolism by Proteasome: Insights from First-Principles Quantum Mechanical/Molecular Mechanical Free Energy Calculations，Journal of Physical Chemistry B，2013，117（43）：13418-13434。
(19) Wei, Donghui，Huang, Xiaoqin，Liu, Junjun，Tang, Mingsheng，Zhan, Chang-Guo*，Reaction Pathway and Free Energy Profile for Papain-Catalyzed Hydrolysis of N-Acetyl-Phe-Gly 4-Nitroanilide，Biochemistry，2013，52（30）：5145-5154。
(20) Wei, Donghui，Zhu, Yanyan*，Zhang, Cong，Sun, Dongzhen，Zhang,Wenjing，Tang, Mingsheng*，A DFT study on enantioselective synthesis of aza-beta-lactams via NHC-catalyzed [2+2] cycloaddition of ketenes with diazenedicarboxylates，Journal of Molecular Catalysis A: Chemical，2011，334（1-2）：108-115。
(21) Wei, Donghui，Zhang, Wenjing，Zhu, Yanyan*，Tang, Mingsheng*，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?，Journal of Molecular Catalysis A: Chemical，2010，326（1-2）：41-47。
(22) Wei, Donghui，Tang, Mingsheng*，DFT Study on the Mechanisms of Stereoselective C(2)-Vinylation of 1-Substituted Imidazoles with 3-Phenyl-2-propynenitrile，Journal of Physical Chemistry A，2009，113（41）：11035-11041。
(23) Wei, Donghui，Tang, Mingsheng*，Zhao, Jing，Sun, Ling，Zhang,Wenjing，Zhao, Chufeng，Zhang, Shouren，Wang, Hongming，A DFT study of the enantioselective reduction of prochiral ketones promoted by pinene-derived amino alcohols，Tetrahedron-Asymmetry，2009，20（9）：1020-1026