𝔖 Bobbio Scriptorium
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from classical and ab initio molecular dynamics simulations

✍ Scribed by Ispas, Simona; Benoit, Magali; Jund, Philippe; Jullien, Rémi

Book ID
121531587
Publisher
The American Physical Society
Year
2001
Tongue
English
Weight
198 KB
Volume
64
Category
Article
ISSN
1098-0121

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Ab Initio Molecular Dynamics Simulations
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from ab initio molecular dynamics
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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