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posted on 2025-08-26, 12:09 authored by Esther Johnsen, Naoki Horiuchi, Toma Susi, Michael Walter
XPS and XAS nomenclature Details on the implementation Determination of semiempirical shifts Spin-orbit coupling calculations Constants for simulations Optimal fittings for each spectrum Convergence tests

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    Journal of Chemical Physics

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    XASEELSDFT calculationscore-hole methods

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