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Controlled Electrochemical Barrier Calculations without Potential Control
[Image: see text] The knowledge of electrochemical activation energies under applied potential conditions is a prerequisite for understanding catalytic activity at electrochemical interfaces. Here, we present a new set of methods that can compute electrochemical barriers with accuracy comparable to...
| 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/PMC10688182/ https://www.ncbi.nlm.nih.gov/pubmed/37933878 http://dx.doi.org/10.1021/acs.jctc.3c00836 |