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Reaction prediction via atomistic simulation: from quantum mechanics to machine learning

It is an ultimate goal in chemistry to predict reaction without recourse to experiment. Reaction prediction is not just the reaction rate determination of known reactions but, more broadly, the reaction exploration to identify new reaction routes. This review briefly overviews the theory on chemical...

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Detalles Bibliográficos
Autores principales: Kang, Pei-Lin, Liu, Zhi-Pan
Formato: Online Artículo Texto
Lenguaje:English
Publicado: Elsevier 2020
Materias:
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC7809518/
https://www.ncbi.nlm.nih.gov/pubmed/33490920
http://dx.doi.org/10.1016/j.isci.2020.102013