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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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Detalhes bibliográficos
Publicado no:Chem Sci
Main Authors: Wen, Mingjian, Blau, Samuel M., Spotte-Smith, Evan Walter Clark, Dwaraknath, Shyam, Persson, Kristin A.
Formato: Artigo
Idioma:Inglês
Publicado em: The Royal Society of Chemistry 2020
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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