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Direct Calculation of Electron Transfer Rates with the Binless Dynamic Histogram Analysis Method
[Image: see text] Umbrella sampling molecular dynamics simulations are widely used to enhance sampling along the reaction coordinates of chemical reactions. The effect of the artificial bias can be removed using methods such as the dynamic weighted histogram analysis method (DHAM), which in addition...
| Autores principales: | , , |
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| Formato: | Online Artículo Texto |
| Lenguaje: | English |
| Publicado: |
American Chemical Society
2023
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| Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10641885/ https://www.ncbi.nlm.nih.gov/pubmed/37903301 http://dx.doi.org/10.1021/acs.jpclett.3c02624 |