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...
| Autori principali: | , |
|---|---|
| Natura: | Journal article |
| Lingua: | English |
| Pubblicazione: |
2005
|