Li, Ye-Fei*, Liu, Zhi-Pan*, “Smallest stable Si/SiO2 interface that suppresses quantum tunneling   from machine-learning-based global search”, Phys. Rev. Lett., 2022, 128, 226102.  

Li, Ye-Fei*; Liu, Zhi-Pan* “Active-Site Revealed for Water Oxidation on Electrochemically Induced delta-MnO2: Role of Spinel-to-layer Phase Transition”, J. Am. Chem. Soc., 2018, 140, 1783.

Li, Ye-Fei*; Zhu, Sheng-Cai; Liu, Zhi-Pan* “Reaction Network of Layer-to-tunnel Transition of MnO2″, J. Am. Chem. Soc., 2016, 138, 5371

Li, Ye-Fei; Selloni, Annabella*; “Theoretical study of interfacial electron transfer from reduced anatase TiO2(101) to adsorbed O2”, J. Am. Chem. Soc., 2013, 135, 9195.

Li, Ye-Fei; Liu, Zhi-Pan*; “Particle Size, Shape and Activity for Photocatalysis on Titania Anatase Nanoparticles in Aqueous Surroundings”, J. Am. Chem. Soc.,2011, 133, 15743.

Li, Ye-Fei; Liu, Zhi-Pan*; Liu, LuLu; Gao, Weiguo “Mechanism and Activity of Photocatalytic Oxygen Evolution on Titania Anatase in Aqueous Surroundings”, J. Am. Chem. Soc., 2010, 132, 13008.