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posted on 2024-09-09, 04:06 authored by Mei Jia, Junyi Wang, Qixiang Liu, Xiao-Hui Yang, Chao Zhang

The convergence tests for the slab size; harmonic restraining potentials used in the acidity calculations; calculations of the deprotonation free energy; finite-field DFTMD simulations of electrified BiVO4(010)-NaCl interfaces and classical MD simulations of electrified graphene-NaCl electrolyte interfaces.