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[1]Jianchuan Wang, Yong Du*, Honghui Xu, et al..Native defects in LiNH2: A first-principles study[J]. 美国.Phys. Rev. B, 2011, 84: 024107.
[2]Jianchuan Wang, Christoph Freysoldt, Lixian Sun, Yong Du.First-Principles Study of Intrinsic Defects in Ammonia Borane[J]. 美国.J Phys Chem C, 2017, 121: 22680-22689.
[3]Jianchuan Wang, Yong Du, Honghui Xu. et al..Diffusion of hydrogen vacancy in Na3AlH6[J]. 美国.Appl. Phys. Lett., 2009, 95: 111910.
[4]Jianchuan Wang, Lixian Sun, Yong Du.Understanding of hydrogen desorption mechanism from defect point of view[J]. 中国.Natl. Sci. Rev, 2018, 5: 318-320.
[5]Jianchuan Wang, Yong Du, Lixian Sun.Ca-decorated novel boron sheet: A potential hydrogen storage medium[J]. 欧洲.Int. J. Hydrogen Energy, 41: 5276-5283.
[6]Fangyu Guo, Jianchuan Wang*, Yong Du, et al..First-principles study of adsorption and diffusion of oxygen on surfaces of TiN, ZrN and HfN[J]. 欧洲.Appl. Sur. Sci., 2018, 452: 457–462.
[7]Fangyu Guo, Jianchuan Wang*, Yong Du, et al..Structural evolution of oxygen on the surface of TiAlN: Ab initio molecular dynamics simulations[J]. 欧洲.Applied Surface Science, 2019, 470: 520-525.
[8]Xu Li, Jianchuan Wang*, Shiwei Zhang, et al..Intrinsic Defects in LiMn2O4: First-Principles Calculations[J]. 美国.ACS Omega, 2021, 6: 21255-21264.
[9]Jinghua Xin, Jianchuan Wang*, Yong Du, et al.Site preference and diffusion of hydrogen during hydrogenation of Mg: A first-principles study. 欧洲.Int J Hydrogen Energy, 2016, 41: 3508-3516.
[10]Qianxin Long, Jianchuan Wang*, Yong Du, et al.Predicting an alloying strategy for improving fracture toughness of C15 NbCr2 Laves phase: A first-principles study[J].Computational Materials Science, 2016, 123: 59-64.
[11]Shiwei Zhang, Jianchuan Wang*, Ting Lei*, Xu Li, et al.First-principles study of Mn antisite defect in Li2MnO3. 英国.J. Phys.: Condens. Matter, 2021, 33: 415201.

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