𝔖 Bobbio Scriptorium
✦   LIBER   ✦

Sampling the Proton Transfer Reaction Coordinate in Mixed Quantum-Classical Molecular Dynamics Simulations

✍ Scribed by Ka, Being J.; Thompson, Ward H.

Book ID
118276892
Publisher
American Chemical Society
Year
2012
Tongue
English
Weight
982 KB
Volume
116
Category
Article
ISSN
1089-5639

No coin nor oath required. For personal study only.

πŸ“œ SIMILAR VOLUMES

Mixing quantum-classical molecular dynam
Mixing quantum-classical molecular dynamics methods applied to intramolecular proton transfer in acetylacetone
✍ Sharafeddin, Omar A.; Hinsen, Konrad; Carrington, Tucker; Roux, BenoοΏ½t πŸ“‚ Article πŸ“… 1997 πŸ› John Wiley and Sons 🌐 English βš– 289 KB

We present results of mixed quantum-classical molecular dynamics simulations of the intramolecular proton transfer in acetylacetone. Simulations are performed starting from the reactant and transition state configurations with initial velocities at each configuration chosen from an ensemble at 300 K