𝔖 Bobbio Scriptorium
✦   LIBER   ✦

Calculation of chemical potential for structured molecules using osmotic molecular dynamics simulations

✍ Scribed by Matthew Henrichsen; Richard L. Rowley


Book ID
108445965
Publisher
Elsevier Science
Year
1997
Tongue
English
Weight
594 KB
Volume
137
Category
Article
ISSN
0378-3812

No coin nor oath required. For personal study only.


πŸ“œ SIMILAR VOLUMES


An implemented potential of non-rigid wa
✍ Pierfranco Demontis; Giuseppe B. Suffritti; Ettore S. Fois; Aldo Gamba πŸ“‚ Article πŸ“… 1986 πŸ› Elsevier Science 🌐 English βš– 491 KB

The central force model for a water molecule is corrected by adding a three-body term. The present potential fits both an accurate ab initio potential energy surface and the fundamental vibrational frequencies of gas-phase water. The three-body terms allow us to reproduce the gas-phase IR spectrum b