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In silico rationalisation of selectivity and reactivity in Pd-catalysed C–H activation reactions
A computational approach has been developed to automatically generate and analyse the structures of the intermediates of palladium-catalysed carbon–hydrogen (C–H) activation reactions as well as to predict the final products. Implemented as a high-performance computing cluster tool, it has been show...
| Autores principales: | , , , |
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| Formato: | Online Artículo Texto |
| Lenguaje: | English |
| Publicado: |
Beilstein-Institut
2020
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| Materias: | |
| Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC7323619/ https://www.ncbi.nlm.nih.gov/pubmed/32647548 http://dx.doi.org/10.3762/bjoc.16.122 |