J. G. Parra

Revisiting the prediction of the partition coefficient using variables determined by the conductor-like polarizable continuum model

Using the method of solvation Conductor-like Polarizable Continuum Model (C-PCM) and the method of Amovilli-Menucci contained in the GAMESS-US package, were estimated the electrostatic, dispersion and repulsion free energies of organic molecules in 1-octanol and water. The calculations of solvation in water and 1-octan...