𝔖 Bobbio Scriptorium
✦   LIBER   ✦

Free energies of point defects in sodium from first-principles molecular-dynamics simulations

✍ Scribed by Smargiassi, Enrico; Madden, Paul A.

Book ID
120600549
Publisher
The American Physical Society
Year
1995
Tongue
English
Weight
364 KB
Volume
51
Category
Article
ISSN
1098-0121

No coin nor oath required. For personal study only.

πŸ“œ SIMILAR VOLUMES

Calculation of ligand binding free energ
Calculation of ligand binding free energies from molecular dynamics simulations
✍ J. Marelius; T. Hansson; J. Γ…qvist πŸ“‚ Article πŸ“… 1998 πŸ› John Wiley and Sons 🌐 English βš– 247 KB πŸ‘ 3 views

A recently developed method for predicting binding affinities in ligand᎐receptor complexes, based on interaction energy averaging and conformational sampling by molecular dynamics simulation, is presented. Polar and nonpolar contributions to the binding free energy are approximated by a linear scali

Point defects in ZnO: an approach from f
Point defects in ZnO: an approach from first principles
✍ Oba, Fumiyasu; Choi, Minseok; Togo, Atsushi; Tanaka, Isao πŸ“‚ Article πŸ“… 2011 πŸ› Institute of Physics and National Institute of Mat 🌐 English βš– 794 KB