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...

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Detalles Bibliográficos
Autores principales: Lin, Sibo, Fromer, Jenna C., Ghosh, Yagnaseni, Hanna, Brian, Elanany, Mohamed, Xu, Wei
Formato: Online Artículo Texto
Lenguaje:English
Publicado: Nature Publishing Group UK 2021
Materias:
Article
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

Internet

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

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