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
  • Low Hydroxylated Fullerenes: Stability, Thermal Behavior, and Vibrational Properties.  Journal of Physical Chemistry C.  122:13117-13129. 2018-01-01
  • 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
  • DFT study of the energetic and noncovalent interactions between imidazolium ionic liquids and hydrofluoric acid.  Journal of Physical Chemistry B.  119:5002-5009. 2015-01-01
    
  De novo design of non-coordinating indolones as potential inhibitors for lanosterol 14-α-demethylase (CYP51).  Chemical and Pharmaceutical Bulletin.  62:16-24. 2014-01-01
  Determination of the vapor-liquid equilibrium of ionic liquid 1-Butyl-3-Methylimidazolium Hexafluorophosphate using molecular simulations.  Journal of Molecular Liquids.  185:83-87. 2013-01-01
  ... more