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Computer-assisted catalyst development via automated modelling of conformationally complex molecules: application to diphosphinoamine ligands
Simulation of conformationally complicated molecules requires multiple levels of theory to obtain accurate thermodynamics, requiring significant researcher time to implement. We automate this workflow using all open-source code (XTBDFT) and apply it toward a practical challenge: diphosphinoamine (PN...
| Autores principales: | , , , , , |
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| Formato: | Online Artículo Texto |
| Lenguaje: | English |
| Publicado: |
Nature Publishing Group UK
2021
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| Materias: | |
| Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC7907204/ https://www.ncbi.nlm.nih.gov/pubmed/33633152 http://dx.doi.org/10.1038/s41598-021-82816-x |