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The value of temporal information when analyzing reaction coordinates
Reaction coordinates chart pathways from reactants to products of chemical reactions. Determination of reaction coordinates from ensembles of molecular trajectories has thus been the focus of many studies. A widely used and insightful choice of a reaction coordinate is the committor function, define...
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| 出版年: | J Chem Theory Comput |
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| 主要な著者: | , , |
| フォーマット: | Artigo |
| 言語: | Inglês |
| 出版事項: |
2020
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| 主題: | |
| オンライン･アクセス: | https://ncbi.nlm.nih.gov/pmc/articles/PMC7881391/ https://ncbi.nlm.nih.gov/pubmed/32841001 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1021/acs.jctc.0c00678 |
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