Work

Unveiling the impact of ligand configurations and structural fluxionality on virtual screening of transition-metal complexes

Year: 2025

Type: article

Abstract: 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.

Source: Digital Discovery

DOI: 10.1039/d5dd00093a

Authors: Adarsh V. Kalikadien, Niels J. van der Lem, Cecile Valsecchi, Laurent Lefort, Evgeny A. Pidko

Institutions: Delft University of Technology, Janssen (Italy), Janssen (Belgium)

Language: English

Topic: Advanced Chemical Physics Studies

Subfield: Atomic and Molecular Physics, and Optics

Field: Physics and Astronomy

Domain: Physical Sciences

Open Access status: diamond

Funders: Nederlandse Organisatie voor Wetenschappelijk Onderzoek, Janssen Pharmaceuticals

OpenAlex ID: W4411573534

FWCI: 1.156

Cites: 61

Cited by: 3

Related to: 10