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20072024
most citedHalf or full core-hole in density functional theory X-ray absorption spectrum calculations of water?

98 citations · 140 across the 5 of their papers we have counts for

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physics.chem-ph2024

X-ray Absorption Spectra for Aqueous Ammonia and Ammonium: Quantum Mechanical versus Molecular Mechanical Embedding Schemes

Sarai Dery Folkestad, Alexander C. Paul, Regina Paul +4

The X-ray absorption (XA) spectra of aqueous ammonia and ammonium are computed using a combination of coupled cluster singles and doubles (CCSD) with different quantum mechanical a…