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Ultrafast Electronic Coupling Estimators: Neural Networks versus Physics-Based Approaches
[Image: see text] Fast and accurate estimation of electronic coupling matrix elements between molecules is essential for the simulation of charge transfer phenomena in chemistry, materials science, and biology. Here we investigate neural-network-based coupling estimators combined with different prot...
| 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/PMC10339673/ https://www.ncbi.nlm.nih.gov/pubmed/37345885 http://dx.doi.org/10.1021/acs.jctc.3c00184 |