However, DES, along with ILs, present distinctive challenges for theoretical chemistry, stemming from their complex nature. On one hand, the dynamic study of large model systems is imperative due to the inherent fluctuations in DES structures and the presence of strong, long-range Coulomb interactions. These features often require the use of force-field-based calcu-lations, which allow large size of model systems to be studied. On the other hand, the role of dispersion interactions in these solvents is paramount, making traditional force fields less reliable for addressing structural properties. Finally, the large variety of possible combinations hinders the availability of ad-hoc parameterized force-fields.