Quantum Mechanical Versus Polarizable Embedding Schemes: A Study of the Xray Absorption Spectra of Aqueous Ammonia and Ammonium

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Authors: Sarai Dery Folkestad, Alexander C. Paul, Regina Paul née Matveeva, Peter Reinholdt, Sonia Coriani, Michael Odelius, Henrik Koch

Journal title: Journal of Chemical Theory and Computation

Journal number: 20

Journal publisher: American Chemical Society

Published year: 2024

Published pages: 4161-4169

DOI identifier: 10.1021/acs.jctc.4c00105

ISSN: 1549-9618