Modelling uranyl chemistry in liquid ammonia from density functional theory

Sieffert, Nicolas; Thakkar, Amol; Buehl, Michael

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dc.contributor.author	Sieffert, Nicolas
dc.contributor.author	Thakkar, Amol
dc.contributor.author	Buehl, Michael
dc.date.accessioned	2019-08-19T23:42:06Z
dc.date.available	2019-08-19T23:42:06Z
dc.date.issued	2018-09-21
dc.identifier.citation	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	en
dc.identifier.issn	1359-7345
dc.identifier.other	PURE: 255549345
dc.identifier.other	PURE UUID: f310f46d-f867-4fcb-909d-b4522ffc3442
dc.identifier.other	Scopus: 85053340462
dc.identifier.other	ORCID: /0000-0002-1095-7143/work/48131823
dc.identifier.other	WOS: 000444483700007
dc.identifier.uri	https://hdl.handle.net/10023/18338
dc.description	N. 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.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.
dc.language.iso	eng
dc.relation.ispartof	Chemical Communications	en
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/C8CC05382K	en
dc.subject	QD Chemistry	en
dc.subject	NDAS	en
dc.subject	BDC	en
dc.subject.lcc	QD	en
dc.title	Modelling uranyl chemistry in liquid ammonia from density functional theory	en
dc.type	Journal article	en
dc.description.version	Postprint	en
dc.contributor.institution	University of St Andrews. EaSTCHEM	en
dc.contributor.institution	University of St Andrews. School of Chemistry	en
dc.identifier.doi	https://doi.org/10.1039/C8CC05382K
dc.description.status	Peer reviewed	en
dc.date.embargoedUntil	2019-08-20

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