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First-Principles Calculations of the Diffusivity of Interst..:

Kim, Jae-Hyuk ; Lee, Jae-Uk ; Chang, Min Ho.
The Journal of Physical Chemistry C.  125 (2021)  38 - p. 21101-21111 , 2021
Link: https://doi.org/10.1021/acs.jpcc.1c04053