Unveiling the impact of ligand configurations and structural fluxionality on virtual screening of transition-metal complexes
Virtual screenings that ignore configurational diversity can misrepresent catalyst space. Using DFT, we show many transition metal complexes are fluxional, with multiple stable configurations and transferable global, but not local, descriptors.
Authors
- Cecile Valsecchi (ORCID: https://orcid.org/0000-0002-5535-053X)
- Adarsh V. Kalikadien (ORCID: https://orcid.org/0000-0002-5414-3424)
- Evgeny A. Pidko (ORCID: https://orcid.org/0000-0001-9242-9901)
- Laurent Lefort (ORCID: https://orcid.org/0000-0003-2973-6540)
- Niels J. van der Lem
Institutions
- Janssen (Belgium) (BE)
- Janssen (Italy) (IT)
- Delft University of Technology (NL)
Publication Details
- Journal
- Digital Discovery
- Published
- 2025-01-01
- DOI
- https://doi.org/10.1039/d5dd00093a
- Citations
- 2
- Primary Topic
- Machine Learning in Materials Science
- Type
- article
- Field-Weighted Citation Impact
- 1.04
Funders
- Nederlandse Organisatie voor Wetenschappelijk Onderzoek