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Accelerating Reaction Network Explorations with Automated Reaction Template Extraction and Application
[Image: see text] Autonomously exploring chemical reaction networks with first-principles methods can generate vast data. Especially autonomous explorations without tight constraints risk getting trapped in regions of reaction networks that are not of interest. In many cases, these regions of the ne...
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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/PMC10268957/ https://www.ncbi.nlm.nih.gov/pubmed/37216641 http://dx.doi.org/10.1021/acs.jcim.3c00102 |