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Journal of the American Chemical Society|September 10, 2015
How Accurately Can Extended X-ray Absorption Spectra Be Predicted from First Principles? Implications for Modeling the Oxygen-Evolving Complex in Photosystem IIMartha A Beckwith, William Ames, Fernando D Vila, et al.
Journal of the American Chemical Society|February 20, 2026
Boosting Computational Catalysis and Chemical Reactivity with Artificial IntelligenceKonstantinos D Vogiatzis, Clémence Corminboeuf, Ainara Nova, et al.
Science (New York, N.Y.)|November 2, 2023
Reactive high-spin iron(IV)-oxo sites through dioxygen activation in a metal-organic frameworkKaipeng Hou, Jonas Börgel, Henry Z H Jiang, et al.
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