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Modelling uranyl chemistry in liquid ammonia from density functional theory

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Author(s)

Nicolas Sieffert, Amol Thakkar, Michael Buehl

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Abstract

We developed a computationally‐efficient protocol based on Density Functional Theory (DFT) and a continuum solvation model (CSM) to predict reaction free energies of complexation reactions of uranyl in liquid ammonia. Several functionals have been tested against CCSD(T) and different CSMs have been assessed relative to Car‐Parrinello Molecular Dynamics (CPMD) simulations in explicit solvent.
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Original languageEnglish
Pages (from-to)10431-10434
JournalChemical Communications
Volume54
Issue number74
Early online date21 Aug 2018
DOIs
Publication statusPublished - 21 Sep 2018

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