Computer-assisted catalyst development via automated modelling of conformationally complex molecules: application to diphosphinoamine ligands
Abstract 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: diphosphino...
| Main Authors: | , , , , , |
|---|---|
| Format: | Article |
| Language: | English |
| Published: |
Nature Publishing Group
2021-02-01
|
| Series: | Scientific Reports |
| Online Access: | https://doi.org/10.1038/s41598-021-82816-x |