Modelling uranyl chemistry in liquid ammonia from density functional theory
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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.
Sieffert , N , Thakkar , A & Buehl , M 2018 , ' Modelling uranyl chemistry in liquid ammonia from density functional theory ' , Chemical Communications , vol. 54 , no. 74 , pp. 10431-10434 . https://doi.org/10.1039/C8CC05382K
© 2018 the Authors. This work has been made available online in accordance with the publisher’s policies. This is the author created accepted version manuscript following peer review and as such may differ slightly from the final published version. The final published version of this work is available at https://doi.org/10.1039/C8CC05382K
DescriptionN. S. thanks the Univ. Grenoble Alpes, the CNRS, the ICMG FR 2607 and the PCECIC and Froggy platforms of the CIMENT infrastructure (project “liqsim”). The work has been performed under the Project HPC-EUROPA3 (INFRAIA-2016-1-730897), with the support of the EC Research Innovation Action under the H2020 Programme; the authors thank EaStCHEM and EPCC for computer resources and technical support.
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