dc.creator | Stepanović, Stepan | |
dc.creator | Zlatar, Matija | |
dc.creator | Swart, Marcel | |
dc.creator | Gruden, Maja | |
dc.date.accessioned | 2019-05-28T14:08:49Z | |
dc.date.available | 2019-05-28T14:08:49Z | |
dc.date.issued | 2019 | |
dc.identifier.issn | 1549-9596 | |
dc.identifier.uri | https://cer.ihtm.bg.ac.rs/handle/123456789/2894 | |
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. | en |
dc.language.iso | en | sr |
dc.publisher | American Chemical Society (ACS) | sr |
dc.relation | info:eu-repo/grantAgreement/MESTD/Basic Research (BR or ON)/172035/RS// | sr |
dc.relation | MINECO (CTQ2017-87392-P) | sr |
dc.relation | FEDER (UNGI10-4E-801) | sr |
dc.relation.isversionof | https://cer.ihtm.bg.ac.rs/handle/123456789/2907 | |
dc.relation.isreferencedby | https://cer.ihtm.bg.ac.rs/handle/123456789/4446 | |
dc.rights | restrictedAccess | sr |
dc.source | Journal of Chemical Information and Modeling | sr |
dc.subject | Manganocene | |
dc.subject | Jahn-Teller effect | |
dc.subject | spin-states | |
dc.subject | Energy Decomposition Analysis | |
dc.subject | Intrinsic Distortion Path | |
dc.subject | zigzag polymer | |
dc.subject | close lying electronic states | |
dc.subject | ferrocenium cation | |
dc.title | The Irony of Manganocene: An Interplay between the Jahn-Teller Effect and Close-Lying Electronic and Spin States | en |
dc.type | article | sr |
dc.rights.license | ARR | sr |
dcterms.abstract | Груден, Маја; Сwарт, Марцел; Златар, Матија; Степановић, Степан; | |
dc.rights.holder | American Chemical Society (ACS) | sr |
dc.citation.volume | 59 | |
dc.citation.issue | 5 | |
dc.citation.spage | 1806 | |
dc.citation.epage | 1810 | |
dc.citation.rank | M21 | |
dc.description.other | The peer-reviewed version:[http://cer.ihtm.bg.ac.rs/handle/123456789/2907] | |
dc.description.other | Supplementary data: [https://cer.ihtm.bg.ac.rs/handle/123456789/4446] | |
dc.identifier.pmid | 30658036 | |
dc.identifier.doi | 10.1021/acs.jcim.8b00870 | |
dc.identifier.scopus | 2-s2.0-85066829268 | |
dc.identifier.wos | 000469884900012 | |
dc.type.version | publishedVersion | sr |