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Evaluating Adsorbate–Solvent Interactions: Are Dispersion Corrections Necessary?
[Image: see text] Incorporating solvent–adsorbate interactions is paramount in models of aqueous (electro)catalytic reactions. Although a number of techniques exist, they are either highly demanding in computational terms or inaccurate. Microsolvation offers a trade-off between accuracy and computat...
| 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/PMC10241112/ https://www.ncbi.nlm.nih.gov/pubmed/37284294 http://dx.doi.org/10.1021/acs.jpcc.3c02934 |