Herein, the IT desorption profiles are computed using cDFT. An example is shown in Figure .C demonstrating that Li + desorption is endothermic at qR and exothermic at qO. These diabatic desorption profiles from ② ⇌ ③ are found to be weakly sigmoidal but can, in order to simplify the implementation of a CIET model, be approximated as linear with resulting R 2 values of 0.90-0.95. Comparing the estimated free energy rection profiles and barriers along the joint ET-IT reaction coordinate holds the key to evaluating the variation in charge-transfer reaction kinetics from one interface to another.