Predicting hydration Gibbs energies of alkyl-aromatics using molecular simulation: a comparison of current force fields and the development of a new parameter set for accurate solvation data

Nuno M. Garrido, Miguel Jorge, António J. Queimada, José R. B. Gomes, Ioannis G. Economou, Eugénia A. Macedo
  • Physical Chemistry Chemical Physics, January 2011, Royal Society of Chemistry
  • DOI: 10.1039/c1cp21245a