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dc.contributor.authorSieffert, Nicolas
dc.contributor.authorThakkar, Amol
dc.contributor.authorBuehl, Michael
dc.date.accessioned2019-08-19T23:42:06Z
dc.date.available2019-08-19T23:42:06Z
dc.date.issued2018-09-21
dc.identifier.citationSieffert , 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/C8CC05382Ken
dc.identifier.issn1359-7345
dc.identifier.otherPURE: 255549345
dc.identifier.otherPURE UUID: f310f46d-f867-4fcb-909d-b4522ffc3442
dc.identifier.otherScopus: 85053340462
dc.identifier.otherORCID: /0000-0002-1095-7143/work/48131823
dc.identifier.otherWOS: 000444483700007
dc.identifier.urihttp://hdl.handle.net/10023/18338
dc.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.en
dc.description.abstractWe 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.
dc.language.isoeng
dc.relation.ispartofChemical Communicationsen
dc.rights© 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/C8CC05382Ken
dc.subjectQD Chemistryen
dc.subjectNDASen
dc.subjectBDCen
dc.subject.lccQDen
dc.titleModelling uranyl chemistry in liquid ammonia from density functional theoryen
dc.typeJournal articleen
dc.description.versionPostprinten
dc.contributor.institutionUniversity of St Andrews.EaSTCHEMen
dc.contributor.institutionUniversity of St Andrews.School of Chemistryen
dc.identifier.doihttps://doi.org/10.1039/C8CC05382K
dc.description.statusPeer revieweden
dc.date.embargoedUntil2019-08-20


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