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The Irony of Manganocene: An Interplay between the Jahn-Teller Effect and Close-Lying Electronic and Spin States
dc.creator | Stepanović, Stepan | |
dc.creator | Zlatar, Matija | |
dc.creator | Swart, Marcel | |
dc.creator | Gruden, Maja | |
dc.date.accessioned | 2019-06-20T13:02:43Z | |
dc.date.available | 2019-06-20T13:02:43Z | |
dc.date.issued | 2019 | |
dc.identifier.issn | 1549-9596 | |
dc.identifier.uri | https://cherry.chem.bg.ac.rs/handle/123456789/3155 | |
dc.description.abstract | Although 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. | |
dc.publisher | American Chemical Society | |
dc.relation | info:eu-repo/grantAgreement/MESTD/Basic Research (BR or ON)/172035/RS// | |
dc.relation | MINECO (CTQ2017-87392-P) | |
dc.relation | FEDER (UNGI10-4E-801) | |
dc.rights | restrictedAccess | |
dc.source | Journal of Chemical Information and Modeling | |
dc.title | The Irony of Manganocene: An Interplay between the Jahn-Teller Effect and Close-Lying Electronic and Spin States | |
dc.type | article | |
dc.rights.license | ARR | |
dcterms.abstract | Сwарт, Марцел; Степановић, Степан; Златар, Матија; Груден, Маја; | |
dc.citation.volume | 59 | |
dc.citation.issue | 5 | |
dc.citation.spage | 1806 | |
dc.citation.epage | 1810 | |
dc.identifier.wos | 000469884900012 | |
dc.identifier.doi | 10.1021/acs.jcim.8b00870 | |
dc.citation.rank | M21~ | |
dc.description.other | Supplementary material: [http://cherry.chem.bg.ac.rs/handle/123456789/3156] | |
dc.type.version | publishedVersion | |
dc.identifier.scopus | 2-s2.0-85066829268 |