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x-ray photoemission; density functional theory; NEXAFS; delta self consistent field; x-ray absorption; transition potential; metal–organic interfaces
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doi:10.1088/1361-648X/abdf00
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Journal of Physics: Condensed Matter, 33(2021) 154005. doi:10.1088/1361-648X/abdf00
The nuts and bolts of core-hole constrained ab initio simulation for K-shell x-ray photoemission and absorption spectra
Benedikt P Klein
Samuel J Hall
Reinhard J Maurer
10.1088/1361-648X/abdf00
https://doi.org/10.1088/1361-648X/abdf00
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Journal of Physics: Condensed Matter
© 2021 The Author(s). Published by IOP Publishing Ltd
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https://doi.org/10.13039/100014013
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