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OctaDist: a tool for calculating distortion parameters in spin crossover and coordination complexes

hal.structure.identifierThammasat University [TU]
dc.contributor.authorKETKAEW, Rangsiman
hal.structure.identifierThammasat University [TU]
dc.contributor.authorTANTIRUNGROTECHAI, Yuthana
hal.structure.identifierWalailak University
dc.contributor.authorHARDING, Phimphaka
hal.structure.identifierInstitut de Chimie de la Matière Condensée de Bordeaux [ICMCB]
dc.contributor.authorCHASTANET, Guillaume
hal.structure.identifierInstitut de Chimie de la Matière Condensée de Bordeaux [ICMCB]
dc.contributor.authorGUIONNEAU, Philippe
hal.structure.identifierInstitut de Chimie de la Matière Condensée de Bordeaux [ICMCB]
dc.contributor.authorMARCHIVIE, Mathieu
hal.structure.identifierWalailak University
dc.contributor.authorHARDING, David
dc.date.issued2021-01-27
dc.identifier.issn1477-9226
dc.description.abstractEnOctaDist is an interactive and visual program for determination of structural distortion in octahedral coordination complexes such as spin crossover complexes, single-ion magnets, perovskites or metal–organic frameworks. OctaDist computes the octahedral distortion parameters initially designed in the context of the spin-crossover phenomenon and denoted ζ, Σ, and Θ from standard structural files. The program also provides additional tools for molecular analyses and visualization. It emphasizes performance, flexibility, ease of use, application programming interface (API) consistency, and clear documentation. The modules and classes in OctaDist can be easily customized to include new algorithms or analytical tools. OctaDist is cross-platform supported for modern operating systems and is available as open-source distributed under the GNU General Public License version 3.
dc.language.isoen
dc.publisherRoyal Society of Chemistry
dc.title.enOctaDist: a tool for calculating distortion parameters in spin crossover and coordination complexes
dc.typeArticle de revue
dc.identifier.doi10.1039/d0dt03988h
dc.subject.halChimie/Matériaux
dc.subject.halChimie/Chimie de coordination
dc.subject.halChimie/Chimie théorique et/ou physique
bordeaux.journalDalton Transactions
bordeaux.page1086-1096
bordeaux.volume50
bordeaux.issue3
bordeaux.peerReviewedoui
hal.identifierhal-03125164
hal.version1
hal.popularnon
hal.audienceInternationale
hal.origin.linkhttps://hal.archives-ouvertes.fr//hal-03125164v1
bordeaux.COinSctx_ver=Z39.88-2004&rft_val_fmt=info:ofi/fmt:kev:mtx:journal&rft.jtitle=Dalton%20Transactions&rft.date=2021-01-27&rft.volume=50&rft.issue=3&rft.spage=1086-1096&rft.epage=1086-1096&rft.eissn=1477-9226&rft.issn=1477-9226&rft.au=KETKAEW,%20Rangsiman&TANTIRUNGROTECHAI,%20Yuthana&HARDING,%20Phimphaka&CHASTANET,%20Guillaume&GUIONNEAU,%20Philippe&rft.genre=article


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