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Solid-state NMR measurements and DFT calculations of the magnetic shielding tensors of protons of water trapped in barium chlorate monohydrate
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dc.contributor.author | Carnevale, Diego | |
dc.contributor.author | Ashbrook, Sharon Elizabeth | |
dc.contributor.author | Bodenhausen, Geoffrey | |
dc.date.accessioned | 2014-11-14T11:01:03Z | |
dc.date.available | 2014-11-14T11:01:03Z | |
dc.date.issued | 2014 | |
dc.identifier.citation | Carnevale , D , Ashbrook , S E & Bodenhausen , G 2014 , ' Solid-state NMR measurements and DFT calculations of the magnetic shielding tensors of protons of water trapped in barium chlorate monohydrate ' , RSC Advances , vol. 4 , pp. 56248–56258 . https://doi.org/10.1039/c4ra09992c | en |
dc.identifier.issn | 2046-2069 | |
dc.identifier.other | PURE: 157393906 | |
dc.identifier.other | PURE UUID: 849183d0-b8b5-4a10-bbe8-e5279d3041f6 | |
dc.identifier.other | Scopus: 84908635302 | |
dc.identifier.other | ORCID: /0000-0002-4538-6782/work/56638919 | |
dc.identifier.other | WOS: 000344997800067 | |
dc.identifier.uri | https://hdl.handle.net/10023/5769 | |
dc.description | This work was supported by the Swiss National Science Foundation (SNSF), the Ecole Polytechnique Fédérale de Lausanne (EPFL), the Swiss Commission for Technology and Innovation (CTI) and the European Research Council (ERC, contract ‘dilute para-water’). Accepted 15th October 2014. | en |
dc.description.abstract | The magnetic shielding tensors of protons of water in barium chlorate monohydrate are investigated at room temperature by means of solid-state NMR spectroscopy, both for static powders and under magic-angle spinning conditions, using one- and two-dimensional techniques. First-principles DFT calculations based on a periodic planewave pseudopotential formalism for a static periodic system provide support for our spectral interpretation and corroborate the experimental findings in the fast motion regime. | |
dc.format.extent | 11 | |
dc.language.iso | eng | |
dc.relation.ispartof | RSC Advances | en |
dc.rights | © The Royal Society of Chemistry 2014. This article is licensed under a Creative Commons Attribution 3.0 Unported Licence. http://creativecommons.org/licenses/by/3.0/ | en |
dc.subject | QD Chemistry | en |
dc.subject.lcc | QD | en |
dc.title | Solid-state NMR measurements and DFT calculations of the magnetic shielding tensors of protons of water trapped in barium chlorate monohydrate | en |
dc.type | Journal article | en |
dc.description.version | Publisher PDF | en |
dc.contributor.institution | University of St Andrews. School of Chemistry | en |
dc.contributor.institution | University of St Andrews. EaSTCHEM | en |
dc.identifier.doi | https://doi.org/10.1039/c4ra09992c | |
dc.description.status | Peer reviewed | en |
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