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...
| Autores principales: | , |
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| Formato: | Journal article |
| Lenguaje: | English |
| Publicado: |
2005
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