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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...
| Autores principales: | , , |
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| Formato: | Online Artículo Texto |
| Lenguaje: | English |
| Publicado: |
Royal Society of Chemistry
2017
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| Materias: | |
| Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC5577717/ https://www.ncbi.nlm.nih.gov/pubmed/28966776 http://dx.doi.org/10.1039/c7sc00549k |