Accordingly, we would expect strong and weak bindings between the electrode and molecule in the former case and the latter case, respectively. Even though the current simulations have provided valuable insight into the kinetics and thermodynamics of electrochemical reactions on a microscopic level, the electron transfer rate constant values do not match the experiments. This discrepancy is caused by Marcus theory failure due to strong electronic coupling, but the parameters themselves are accurate. Now that we have tools for studying electron transfer, it indeed seems necessary to rethink the model system. As an example, even though electrode contamination is not of interest for flow battery devices, due to the strong adsorption of active molecules onto the electrode surfaces, we may be able to use a combined electrode-molecule system as an electrode model.