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Q. Chen, P. Yi, H. Chen, Y. Song, L. Zhen, C.-Y. Xu∗, P. Xiao∗, and G. Henkelman∗. ¡°Highly reversible oxygen redox in layered compounds made possible by surface polyanions¡±. Nat. Comm. 11:1-12, 2020.
P. Xiao, T. Shi, W. Huang, and G. Ceder. ¡°Understanding Surface Densified Phases in Ni-Rich Layered Compounds¡±. ACS Energy Lett., 4:811¨C818, 2019
J. Hong, W. E. Gent, P. Xiao, K. Lim, D.-H. Seo, J. Wu, P. M. Csernica, C. J. Takacs, D. Nordlund, C.-J. Sun, K. H. Stone, D. Passarello, W. Yang, D. Prendergast, G. Ceder, W. C. Chueh, and M. F. Toney. ¡°Metal-Oxygen Decoordination Stabilizes Anion Redox in Li-rich Oxides¡±. Nat. Mater., 18: 256¨C265, 2019
P. Xiao and G. Henkelman. ¡°Kinetic Monte Carlo Study of Li Intercalation in LiFePO4¡±. ACS Nano, 12(1):844¨C851, 2018
P. Xiao, J. Song, L. Wang, J. B. Goodenough, and G. Henkelman. ¡°Theoretical Study of the Structural Evolution of a Na2FeMn(CN)6 Cathode upon Na Intercalation¡±. Chem. Mater., 27: 3763¨C3768, 2015
P. Xiao, Q. Wu, and G. Henkelman. ¡°Basin Constrained ¦Ê-Dimer Method for Saddle Point Finding¡±. J. Chem. Phys., 141(16):164111, 2014
P. Xiao, D. Sheppard, J. Rogal, and G. Henkelman. ¡°Solid-State Dimer Method for Calculating S Solid-Solid Phase Transitions¡±. J. Chem. Phys., 140(17):174104, 2014 |