Redox potential prediction of Fe( ii )/Fe( iii ) complexes: a density functional theory and graph neural network approach
Abstract
This work presents an integrated computational approach combining tight-binding and standard density functional theory with graph neural networks for accurate, high-throughput prediction of redox potentials in iron-based transition metal complexes.
Fields of Study & Subjects
Metal-Catalyzed Oxygenation Mechanisms
Free Radicals and Antioxidants
Magnetism in coordination complexes
Publication details
- Journal / source
- Digital Discovery
- Publisher
- Royal Society of Chemistry (RSC)
- Volume
- 5
- Issue
- 3
- Pages
- 1098–1113
- Publication date
- 1 January 2026
- Language
- EN