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Issue 74, 2018
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Modelling uranyl chemistry in liquid ammonia from density functional theory

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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.

Graphical abstract: Modelling uranyl chemistry in liquid ammonia from density functional theory

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Publication details

The article was received on 04 Jul 2018, accepted on 20 Aug 2018 and first published on 21 Aug 2018


Article type: Communication
DOI: 10.1039/C8CC05382K
Citation: Chem. Commun., 2018,54, 10431-10434

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    Modelling uranyl chemistry in liquid ammonia from density functional theory

    N. Sieffert, A. Thakkar and M. Bühl, Chem. Commun., 2018, 54, 10431
    DOI: 10.1039/C8CC05382K

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