Chemical reaction rates from ring polymer molecular dynamics.

Chemical reaction rates from ring polymer molecular dynamics.

We show how the ring-polymer molecular dynamics method can be adapted to calculate approximate Kubo-transformed flux-side correlation functions, and hence rate coefficients for condensed phase reactions. An application of the method to the standard model for a chemical reaction in solution--a quarti...

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Dettagli Bibliografici
Autori principali:	Craig, I, Manolopoulos, D
Natura:	Journal article
Lingua:	English
Pubblicazione:	2005

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