[1] Chuan Liu*, Shuaishuai Wang, Xuchun Wang, Xiangju Ye, Zirong Li, Jumeng Wei, Ping Cheng*, Yingjie Li. Structural, elastic and electronic properties of atomically thin pyridyne: theoretical predictions. Physical Chemistry Chemical Physics, 2021, 23: 5385-5391. [2] Chuan Liu*, Zixiang Liu, Xiangju Ye, Ping Cheng*, Yingjie Li. First-principles study of structural, elastic and electronic properties of naphyne and naphdiyne. RSC Advances, 2020, 10(58): 35349-35355. [3] Chuan Liu*, Pan Guo, Yulong Qiao, Shengli Zhang. A first-principle study on the formation and migration of AlH3 defect on (112) NaAlH4 surface. Chemical Physics, 2020, 538: 110871. [4] Chuan Liu*, Ting Zhang, Xiangju Ye, Xuemei Zhang, Shengli Zhang. Structural and electronic properties of KY(BH4)4: DFT+U study. RSC Advances, 2018, 8(60): 34374-34379. [5] Chuan Liu, Ning Wang, Shiping Huang*. First principles study of AlH3 vacancy mediated mechanism in dehydriding of NaAlH4. International Journal of Hydrogen Energy, 2016, 41(38): 16966-16973. [6] Chuan Liu, Shiping Huang*. A first-principles study of the tuning effect of a Fe2O3 cluster on the dehydrogenation properties of a LiBH4 (001) surface. Dalton Transactions, 2016, 45(27): 10954-10959. |