While isothermal titration calorimetry measurements show that the reaction becomes more endothermic as both the size of the nanocrystal and length of the ligand increase, a deeper analysis of these effects can be achieved by simulating the experimental isothermal titration calorimetry and 1 H NMR measurements with a modified Ising model. This method has proven effective at modeling the reactions on the surfaces of quantum dots, particularly when interligand interactions are involved. In an effort to accelerate the optimization process, parameters determined from previous work were set as the initial parameters for the model.