A refined ring polymer molecular dynamics theory of chemical reaction rates.
We further develop the ring polymer molecular dynamics (RPMD) method for calculating chemical reaction rates [I. R. Craig and D. E. Manolopoulos, J. Chem. Phys. 122, 084106 (2005)]. We begin by showing how the rate coefficient we obtained before can be calculated in a more efficient way by consideri...
| Main Authors: | , |
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| Format: | Journal article |
| Language: | English |
| Published: |
2005
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