34. Wei Li，Song Li*. "CO2 adsorption performance of functionalized metal-organic frameworks of varying topologies by molecular simulations" Chemical Engineering Science. 189 (2018): 65–74.

33.Lei Bian, Wei Li, Zhenzhen Wei, Xiaowei Liu, Song Li*."Formaldehyde Adsorption Performance of Selected Metal-Organic Frameworks from High-throughput Computational Screening".Acta Chim. Sinica. 2018.76.303-310

32. Jie Gong, Wei Li, Song Li∗."Influence of Functional Groups and Modi cation Sites of Metal-Organic Frameworks on CO2/CH4 Separation: A Monte Carlo Simulation Study".Chinese Journal of Chemical Physics.2018

31. Song Li, Yongchul G.Chung,Cory M.Simon, and Randall Q. Snurr* "High-Throughput Computational Screening of Multivariate Metal–Organic Frameworks (MTV-MOFs) for CO2 Capture", J. Phys. Chem. Lett., 2017, 8, p6135–6141.

30. Wei Li, Zizhen Rao, Yongchul. G. Chung, Song Li,∗ “The Role of Partial Atomic Charges Assignment Methods on the Computational Screening of Metal-Organic Frameworks for CO2 Capture under Humid Conditions”, ChemistrySelect, 2017,2, 9458-9465.

29. Jie Gong, Wei Li, Song Li*,“Influence of Modification Sites on Carbon Capture of Metal-Organic Frameworks: A Monte Carlo Simulation Study”, Chinese Journal of Chemical Physics, 2017 (accepted).