𝔖 Bobbio Scriptorium
✦   LIBER   ✦

Simulations of Liquid Ammonia Based on the Combined Quantum Mechanical/Molecular Mechanical (QM/MM) Approach

✍ Scribed by Tongraar, Anan; Kerdcharoen, Teerakiat; Hannongbua, Supot


Book ID
120220298
Publisher
American Chemical Society
Year
2006
Tongue
English
Weight
160 KB
Volume
110
Category
Article
ISSN
1089-5639

No coin nor oath required. For personal study only.


πŸ“œ SIMILAR VOLUMES


Coupled semiempirical quantum mechanics
✍ Cummins, Peter L.; Gready, Jill E. πŸ“‚ Article πŸ“… 1999 πŸ› John Wiley and Sons 🌐 English βš– 240 KB πŸ‘ 2 views

The aqueous solvation free energies of ionized molecules were computed using a coupled quantum mechanical and molecular mechanical Ε½ . QMrMM model based on the AM1, MNDO, and PM3 semiempirical molecular orbital methods for the solute molecule and the TIP3P molecular mechanics model for liquid water.