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BonDNet: a graph neural network for the prediction of bond dissociation energies for charged molecules
A broad collection of technologies, including e.g. drug metabolism, biofuel combustion, photochemical decontamination of water, and interfacial passivation in energy production/storage systems rely on chemical processes that involve bond-breaking molecular reactions. In this context, a fundamental t...
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| Publicado no: | Chem Sci |
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| Main Authors: | , , , , |
| Formato: | Artigo |
| Idioma: | Inglês |
| Publicado em: |
The Royal Society of Chemistry
2020
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| Assuntos: | |
| Acesso em linha: | https://ncbi.nlm.nih.gov/pmc/articles/PMC8179073/ https://ncbi.nlm.nih.gov/pubmed/34163950 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1039/d0sc05251e |
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