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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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| Publicado no: | iScience |
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| Main Authors: | , |
| Formato: | Artigo |
| Idioma: | Inglês |
| Publicado em: |
Elsevier
2020
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| Assuntos: | |
| Acesso em linha: | https://ncbi.nlm.nih.gov/pmc/articles/PMC7809518/ https://ncbi.nlm.nih.gov/pubmed/33490920 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1016/j.isci.2020.102013 |
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