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Characterization of a Dynamic String Method for the Construction of Transition Pathways in Molecular Reactions
We explore the theoretical foundation of different string methods used to find dominant reaction pathways in high-dimensional configuration spaces. Pathways are assessed by the amount of reactive flux they carry and by their orientation relative to the committor function. By examining the effects of...
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| Main Authors: | , |
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| Formato: | Artigo |
| Idioma: | Inglês |
| Publicado em: |
2012
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| Assuntos: | |
| Acesso em linha: | https://ncbi.nlm.nih.gov/pmc/articles/PMC3406241/ https://ncbi.nlm.nih.gov/pubmed/22616575 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1021/jp212611k |
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