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: Neutron scattering experiments and ab initio molecular dynamics simulations

✍ Scribed by Hugouvieux, Virginie; Farhi, Emmanuel; Johnson, Mark R.; Juranyi, Fanni; Bourges, Philippe; Kob, Walter


Book ID
126944602
Publisher
The American Physical Society
Year
2007
Tongue
English
Weight
817 KB
Volume
75
Category
Article
ISSN
1098-0121

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πŸ“œ SIMILAR VOLUMES


Ab Initio Molecular Dynamics Simulations
✍ Tuckerman, Mark E.; Ungar, P. Jeffrey; von Rosenvinge, Tycho; Klein, Michael L. πŸ“‚ Article πŸ“… 1996 πŸ› American Chemical Society 🌐 English βš– 571 KB
Ab initio molecular dynamics simulations
✍ Filippo De Angelis; Simona Fantacci; Antonio Sgamellotti πŸ“‚ Article πŸ“… 2006 πŸ› Elsevier Science 🌐 English βš– 724 KB

The energetics and reaction mechanism of prototypical organometallic reactions have been investigated by combining static and dynamic density functional calculations, based on the Car-Parrinello method. Such an approach allows us to dynamically sample the potential energy surface of the reactive sys