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dc.creatorStepanović, Stepan
dc.creatorZlatar, Matija
dc.creatorSwart, Marcel
dc.creatorGruden, Maja
dc.date.accessioned2019-05-28T14:08:49Z
dc.date.available2019-05-28T14:08:49Z
dc.date.issued2019
dc.identifier.issn1549-9596
dc.identifier.urihttp://cer.ihtm.bg.ac.rs/handle/123456789/2894
dc.description.abstractAlthough the unusual structural, magnetic, electronic, and spin characteristics of manganocene has intrigued scientists for decades, a unified explanation and rationalization of its properties has not yet been provided. Results obtained by Multideterminantal Density Functional Theory (MD-DFT), Energy Decomposition Analysis (EDA), and Intrinsic Distortion Path (IDP) methodologies indicate how this uniqueness can be traced back to the manganocene’s peculiar electronic structure, mainly, the degenerate ground state and close-lying electronic and spin states.en
dc.language.isoensr
dc.publisherAmerican Chemical Society (ACS)sr
dc.relationinfo:eu-repo/grantAgreement/MESTD/Basic Research (BR or ON)/172035/RS//sr
dc.relationMINECO (CTQ2017-87392-P)sr
dc.relationFEDER (UNGI10-4E-801)sr
dc.relation.isversionofhttps://cer.ihtm.bg.ac.rs/handle/123456789/2907
dc.relation.isreferencedbyhttps://cer.ihtm.bg.ac.rs/handle/123456789/4446
dc.rightsrestrictedAccesssr
dc.sourceJournal of Chemical Information and Modelingsr
dc.subjectManganocene
dc.subjectJahn-Teller effect
dc.subjectspin-states
dc.subjectEnergy Decomposition Analysis
dc.subjectIntrinsic Distortion Path
dc.subjectzigzag polymer
dc.subjectclose lying electronic states
dc.subjectferrocenium cation
dc.titleThe Irony of Manganocene: An Interplay between the Jahn-Teller Effect and Close-Lying Electronic and Spin Statesen
dc.typearticlesr
dc.rights.licenseARRsr
dcterms.abstractГруден, Маја; Сwарт, Марцел; Златар, Матија; Степановић, Степан;
dc.rights.holderAmerican Chemical Society (ACS)sr
dc.citation.volume59
dc.citation.issue5
dc.citation.spage1806
dc.citation.epage1810
dc.citation.rankM21~
dc.description.otherThe peer-reviewed version:[http://cer.ihtm.bg.ac.rs/handle/123456789/2907]
dc.description.otherSupplementary data: [https://cer.ihtm.bg.ac.rs/handle/123456789/4446]
dc.identifier.pmid30658036
dc.identifier.doi10.1021/acs.jcim.8b00870
dc.identifier.scopus2-s2.0-85066829268
dc.identifier.wos000469884900012
dc.type.versionpublishedVersionsr


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