Above, h is the Planck constant and overline "~" indicating dimensionless variables normalized by the thermal energy (k B 𝑇) or bulk concentrations. Some parameters are given by the ambient conditions, the material of choice, as well as the electrolyte composition. These include: the temperature (T); Li-ion concentration in LCO (cR) and the electrolyte (cO); as well as the area of a reaction site (AS). Other properties are difficult or impossible to directly obtain from experiments, although they can be estimated by fitting procedures to, e.g., Tafel plots. Alternatively, the properties can be predicted through, e.g., the proposed computational workflow. These computed properties are: the adsorption energy of Li + (𝜔 Li + ); the ion transfer energy (𝛽) over the reaction coordinate at a constant charge state (q), which also determines the IT reaction barrier Δ𝐺 ‡ 𝐼𝑇 ; the solvent reorganization energy (𝜆); as well as the electronic coupling matrix element (𝐻 DA 2 ). The latter is proportional to the electron chemisorption energy, 𝛥 𝑒 . Note S1-S2 provides a comprehensive overview of the computation of these charge transfer properties.