Published December 15, 2023 | Version v1
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Geometries for "X-ray Absorption Spectra for Aqueous Ammonia and Ammonium: Quantum Mechanical versus Molecular Mechanical Embedding Schemes"

Authors/Creators

  • 1. Stockholm University

Description

195 clusters of ammonia and ammonium in water, used in "X-ray Absorption Spectra for Aqueous Ammonia and Ammonium: Quantum Mechanical versus Molecular Mechanical Embedding Schemes"

The geometries were first used in J. Am. Chem. Soc. 2017, 139, 36, 12773–12783, and later in J. Phys. Chem. Lett. 2021, 12, 36, 8865–8871

 

 

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Additional details

Related works

Is part of
10.1021/jacs.7b07207 (DOI)
10.1021/acs.jpclett.1c02031 (DOI)