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HiREX: High-Throughput Reactivity Exploration for Extended Databases of Transition-Metal Catalysts
[Image: see text] A method is introduced for the automated analysis of reactivity exploration for extended in silico databases of transition-metal catalysts. The proposed workflow is designed to tackle two key challenges for bias-free mechanistic explorations on large databases of catalysts: (1) aut...
| 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/PMC10565810/ https://www.ncbi.nlm.nih.gov/pubmed/37738303 http://dx.doi.org/10.1021/acs.jcim.3c00660 |