Cargando…
Machine learning meets volcano plots: computational discovery of cross-coupling catalysts
The application of modern machine learning to challenges in atomistic simulation is gaining attraction. We present new machine learning models that can predict the energy of the oxidative addition process between a transition metal complex and a substrate for C–C cross-coupling reactions. In turn, t...
| Autores principales: | , , , , |
|---|---|
| Formato: | Online Artículo Texto |
| Lenguaje: | English |
| Publicado: |
Royal Society of Chemistry
2018
|
| Materias: | |
| Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC6137445/ https://www.ncbi.nlm.nih.gov/pubmed/30310627 http://dx.doi.org/10.1039/c8sc01949e |