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Molecular dynamics simulation methods applied to ion beam mixing

✍ Scribed by A.M. Mazzone


Book ID
103425554
Publisher
Elsevier Science
Year
1992
Tongue
English
Weight
309 KB
Volume
216
Category
Article
ISSN
0040-6090

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Mixing quantum-classical molecular dynam
✍ 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