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Computer Simulation of Chloroform with a Polarizable Potential Model

✍ Scribed by Chang, Tsun-Mei; Dang, Liem X.; Peterson, Kirk A.

Book ID
111930874
Publisher
American Chemical Society
Year
1997
Tongue
English
Weight
374 KB
Volume
101
Category
Article
ISSN
0022-3654

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πŸ“œ SIMILAR VOLUMES

Interionic potentials of mean force for
Interionic potentials of mean force for SrCl2 in polarizable water: A computer simulation study
✍ David E. Smith; Liem X. Dang πŸ“‚ Article πŸ“… 1994 πŸ› Elsevier Science 🌐 English βš– 465 KB

Potentials of mean force ( PMFs) and solvation properties of SKI2 in polarizable water have been studied using molecular dynamics simulations. The PMF between isolated S?' and Cl-ions involves a stable contact ion-pair state with a binding free energy of -1.8 kcal/mol and a dissociation barrier of 3