The other critical parameter determining the rate of ET, i.e. the electronic coupling (HDA) between the electron donor and acceptor states at the interface, shows no significance sensitive to the electrolyte but some dependence on the SOC of LCO. H DA is herein computed using the approach of Van Voorhis and coworkers, as implemented in the GPAW modeling package. Using the computed interface charge transfer parameters in Figure combined with the Boltzmann-weighted CIET formula in eq. 3, the computed current density, i, of the LCO electrodes is estimated as a function of the electrolyte character and the SOC of LCO (Figure ). Remarkable agreements are found compared to experimentally reported polarization curves from Zhang et al. The correspondence is good to excellent (within an order of magnitude). Experimentally, an increased state of charge of LCO generally yields higher i while ClO 4 -based electrolytes outperforms PF 6 -, which are correctly reproduced by our simulated trends using the DFTcomputed parameters. These results corroborates that the computational framework outlined in this work is able to make predictions about the macroscopic effects on electrode kinetics from variations in molecular level details of a battery electrolyte and electrode, which is further discussed in the following.