The Importance of Accounting for Excited States in Ab Initio Modeling of Photocatalytic Mechanism: Insights from N₂ Reduction on a Ru–TiO₂ Cluster

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Authors: Taja Žibert, Blaž Likozar, Matej Huš

Journal title: Small Structures

Journal number: 6

Journal publisher: Wiley

Published year: 2025

DOI identifier: 10.1002/SSTR.202500221

ISSN: 2688-4062