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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...
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| Hlavní autoři: | , |
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| Médium: | Artigo |
| Jazyk: | Inglês |
| Vydáno: |
National Academy of Sciences
2005
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| On-line přístup: | https://ncbi.nlm.nih.gov/pmc/articles/PMC1100744/ https://ncbi.nlm.nih.gov/pubmed/15814618 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1073/pnas.0408098102 |
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