A practical computational protocol for photocatalytic reactions beyond ground-state approximations
Mateusz Wlazło, William A. Goddard III, Silvio Osella
2026Chemical Communications, 62(16), 4828-48321cited
Abstract
Typical theoretical studies of heterogeneous photocatalysts using ground-state DFT omit the physics of light-driven processes. A new approach using DFT-ΔSCF applied to a single-atom catalyst predicts correct OER/ORR thermodynamics.
Cite this publication
Wlazło, M., III, W. A. G., & Osella, S. (2026). A practical computational protocol for photocatalytic reactions beyond ground-state approximations. *Chemical Communications*, *62*(16), 4828-4832. https://doi.org/10.1039/d5cc06211j