Ion pair free energy surface as a probe of ionic liquid structure.

@article{Bernardino2020IonPF,
  title={Ion pair free energy surface as a probe of ionic liquid structure.},
  author={Kalil Bernardino and Kateryna Goloviznina and Margarida Costa Gomes and Ag{\'i}lio A. H. P{\'a}dua and Mauro Carlos Costa Ribeiro},
  journal={The Journal of chemical physics},
  year={2020},
  volume={152 1},
  pages={
          014103
        }
}
Numerous combinations of cations and anions are possible for the production of ionic liquids with fine-tuned properties once the correlation with the molecular structure is known. In this sense, computer simulations are useful tools to explain and even predict the properties of ionic liquids. However, quantum mechanical methods are usually restricted to either small clusters or short time scales so that parameterized force fields are required to study the bulk liquids. In this work, a method is… 

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