Reaction Coordinates and Rates from Transition Paths
The molecular mechanism of a reaction in solution is reflected in its transition-state ensemble and transition paths. We use a Bayesian formula relating the equilibrium and transition-path ensembles to identify transition states, rank reaction coordinates, and estimate rate coefficients. We also int...
| Veröffentlicht in: | Proceedings of the National Academy of Sciences of the United States of America. - National Academy of Sciences of the United States of America. - 102(2005), 19, Seite 6732-6737 |
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| Format: | Online-Aufsatz |
| Sprache: | English |
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2005
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| Zugriff auf das übergeordnete Werk: | Proceedings of the National Academy of Sciences of the United States of America |
| Schlagworte: | Carbon nanotubes Chemical kinetics Protein folding Transition-state theory Grotthuss mechanism Mathematics Physical sciences Education Applied sciences |
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