1.Yuan, Yuan，Cao Jiping，Liu Yali，Shi Aijuan，Zhang Qing，Lin Xiaoxiong，Wang Mingliang*，Catalytic Effects of Water Clusters on the Hydrolysis of Toluene-2,4-diisocyanate: A DFT Study，Bulletin of the Chemical Society of Japan，2016，89（1）：74-91。
2.Jiping Cao，Yali Liu，Aijuan Shi，Yuan Yuan，Mingliang Wang*，A DFT study on the mechanism of reaction between 2, 4-diisocyanatotolune and cellulose，Journal of Theoretical and Computational Chemistry，2016，15（2）：1650012。
3.Yuan Yuan，Hu Wei，Chi Xuhui，Li Cuihua，Gui Dayong，Wang Mingliang*，Liu Jianhong，Ma Xinggang，Pang Aiming，First principle simulation on oxidation mechanism of diethyl ether by nitrogen dioxide，Journal of Theoretical and Computational Chemistry，2015，14（3）：1550020。
4.Wang, X. X.; Hu, W.; Gui, D. Y.; Chi, X. H.; Wang, M. L*.; Tian, D. Y.; Liu, J. H.; Ma, X. G.; Pang A. M.; Proton Transfer in Reaction between 2,4-Diisocyanatotoluene and Amine Compounds, Acta Phys. -Chim. Sin. 30 (1), 34-42(2014).
5.Wen, Z. H.; Hu, W.; Gui, D. Y.; Chi, X. H.; Wang, X. X.; Wang, M. L*.; Tian, D. Y.; Liu, J. H.; Ma, X. G.; Pang A. M.;DFT Study of the Catalytic Mechanism for Urethane Formation in the Presence of Basic Catalyst 1,4-diazabicyclo[2.2.2]octane, Communication in Computational Chemistry. 2, 22-35 (2014).
6.Chen, M.; Yang, H. P.; Lin, X. X.; Chen, Y. T.; Wang, M. L*.; and Liu, J. H.; DFT Study of Binding Energies between Acetohydroxyacid Synthase and its Sulfonylurea Inhibitors: An Application of Quantum Pseudoreceptor Model, Communication in Computational Chemistry. 1, 77-87(2013).
7.Wang, X. X.; Hu, W.; Gui, D. Y.; Chi, X. H.; Wang, M. L*.; Tian, D. Y.; Liu, J. H.; Ma, X. G.; Pang A. M.; DFT Study of the Proton Transfer in the Urethane Formation between 2,4-Diisocyanatotoluene and Methanol, Bull. Chem. Soc. Jpn. 86: 255-265 (2013).
