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Calculation of the free energy of solvation of the Li+ and Na+ ions in water and chloroform

✍ Scribed by Peter V. Maye; Mihaly Mezei

Book ID
113258811
Publisher
Elsevier Science
Year
1996
Tongue
English
Weight
693 KB
Volume
362
Category
Article
ISSN
0166-1280

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πŸ“œ SIMILAR VOLUMES

Free energies of solvation in chloroform
Free energies of solvation in chloroform and water from a linear response approach
✍ Nora A. McDonald; Heather A. Carlson; William L. Jorgensen πŸ“‚ Article πŸ“… 1997 πŸ› John Wiley and Sons 🌐 English βš– 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