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A benchmark for reaction coordinates in the transition path ensemble
The molecular mechanism of a reaction is embedded in its transition path ensemble, the complete collection of reactive trajectories. Utilizing the information in the transition path ensemble alone, we developed a novel metric, which we termed the emergent potential energy, for distinguishing reactio...
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| Publicado en: | J Chem Phys |
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| Main Authors: | , |
| Formato: | Artigo |
| Idioma: | Inglês |
| Publicado: |
AIP Publishing LLC
2016
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| Assuntos: | |
| Acceso en liña: | https://ncbi.nlm.nih.gov/pmc/articles/PMC4948663/ https://ncbi.nlm.nih.gov/pubmed/27059559 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1063/1.4945337 |
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