Ab initio molecular dynamics simulations
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Filippo De Angelis; Simona Fantacci; Antonio Sgamellotti
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Article
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2006
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Elsevier Science
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English
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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