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Ab initio electronic structure calculations of lanthanide single-molecule magnets; a practical guide

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dc.contributor.authorChilton, Nicholas F.en
dc.date.accessioned2026-02-27T15:41:27Z
dc.date.available2026-02-27T15:41:27Z
dc.date.issued2025-12-01en
dc.description.abstractResearch into single-molecule magnetism lies at the nexus of challenging synthetic chemistry, spin physics and ab initio quantum chemistry. There are no “one-size-fits-all” textbooks and as such it can be challenging for beginners to navigate the intersection of these fields. This tutorial review is intended as a primer for preparation and interpretation of ab initio calculations of lanthanide single-molecule magnets, with a specific focus on using the OpenMolcas program.en
dc.description.sponsorshipI thank the ERC (ERC-2019-STG-851504), the Leverhulme Trust (RPG-2023025), The University of Manchester and The Australian National University for funding.en
dc.description.statusPeer-revieweden
dc.format.extent20en
dc.identifier.issn0306-0012en
dc.identifier.otherBibtex:chilton_ab_2025en
dc.identifier.scopus105024253942en
dc.identifier.urihttps://hdl.handle.net/1885/733806720
dc.language.isoenen
dc.provenanceCC BY-NC 3.0en
dc.rights© The Royal Society of Chemistry 2025en
dc.sourceChemical Society Reviewsen
dc.titleAb initio electronic structure calculations of lanthanide single-molecule magnets; a practical guideen
dc.typeJournal articleen
dspace.entity.typePublicationen
local.bibliographicCitation.lastpage11487en
local.bibliographicCitation.startpage11468en
local.contributor.affiliationChilton, Nicholas F.; Chemistry Research, Research School of Chemistry, ANU College of Science and Medicine, The Australian National Universityen
local.identifier.citationvolume54en
local.identifier.doi10.1039/D5CS00493Den
local.identifier.puref9d59c81-4da5-453a-9eec-aa5bb9b098aden
local.type.statusPublisheden

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