selected publications

• article

  • Potential of mean force calculations for an SN2 fluorination reaction in five different imidazolium ionic liquid solvents using quantum mechanics/molecular mechanics molecular dynamics simulations.  Journal of Physical Chemistry B.  124:4338-4357. 2020-01-01
  • Thermodynamic, structural and dynamic properties of ionic liquids [C4mim][CF3COO], [C4mim][Br] in the condensed phase, using molecular simulations.  RSC Advances.  9:13677-13695. 2019-01-01
  • Thermodynamic properties of the 1-butyl-3-methylimidazolium mesilate ionic liquid [C4mim][OMs] in condensed phase, using molecular simulations.  Journal of Molecular Liquids.  244:422-432. 2017-01-01