Free energies of solvation in chloroform
✍
Nora A. McDonald; Heather A. Carlson; William L. Jorgensen
📂
Article
📅
1997
🏛
John Wiley and Sons
🌐
English
⚖ 157 KB
Monte Carlo statistical mechanics simulations were used to compute absolute free energies of solvation in chloroform for 16 organic molecules. The intermolecular interactions were described by classical potential functions consisting of Coulomb and Lennard-Jones interactions. The partial charges for