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An automated method to find reaction mechanisms and solve the kinetics in organometallic catalysis
A novel computational method is proposed in this work for use in discovering reaction mechanisms and solving the kinetics of transition metal-catalyzed reactions. The method does not rely on either chemical intuition or assumed a priori mechanisms, and it works in a fully automated fashion. Its core...
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| Publicado no: | Chem Sci |
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| Main Authors: | , , |
| Formato: | Artigo |
| Idioma: | Inglês |
| Publicado em: |
Royal Society of Chemistry
2017
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| Assuntos: | |
| Acesso em linha: | https://ncbi.nlm.nih.gov/pmc/articles/PMC5577717/ https://ncbi.nlm.nih.gov/pubmed/28966776 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1039/c7sc00549k |
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