Приказ основних података о документу
Spin state relaxation of iron complexes: The case for OPBE and S12g
dc.creator | Gruden, Maja | |
dc.creator | Stepanović, Stepan | |
dc.creator | Swart, Marcel | |
dc.date.accessioned | 2019-01-30T17:47:12Z | |
dc.date.available | 2019-01-30T17:47:12Z | |
dc.date.issued | 2015 | |
dc.identifier.issn | 0352-5139 | |
dc.identifier.uri | https://cer.ihtm.bg.ac.rs/handle/123456789/1797 | |
dc.description.abstract | The structures of nine iron complexes that show a diversity of experimentally observed spin ground states were optimized and analyzed using the Density Functional Theory (DFT). An extensive validation study of the new S12g functional was performed, with a discussion concerning the influence of the environment, geometry and its overall performance based on a comparison with the well-proven OPBE functional. The OPBE and S12g functionals gave the correct spin ground state for all investigated iron complexes. Since S12g performs remarkably well, it could be considered a reliable tool for studying the energetics of the spin state in complicated transition metal systems. | en |
dc.publisher | Serbian Chemical Soc, Belgrade | |
dc.relation | info:eu-repo/grantAgreement/MESTD/Basic Research (BR or ON)/172035/RS// | |
dc.relation | DIUE of the Generalitat de Catalunya [2014SGR1202] | |
dc.relation | MICINN | |
dc.relation | Ministerio de Economia y Competitividad (MINECO) [CTQ2014-59212/BQU] | |
dc.relation | FEDER (European Fund for Regional Development) [UNGI10-4E-801] | |
dc.relation | ICREA | |
dc.relation | DIUE of the Generalitat de Catalunya (Xarxa de Referencia en Quimica Teorica i Computacional) | |
dc.relation | Ministerio de Ciencia e Innovacion (MICINN) [CTQ2011-25086/BQU] | |
dc.rights | openAccess | |
dc.rights.uri | https://creativecommons.org/licenses/by-nc-nd/4.0/ | |
dc.source | Journal of the Serbian Chemical Society | |
dc.subject | density functional theory | en |
dc.subject | Fe(II) and Fe(III) coordination compounds | en |
dc.subject | validation study | en |
dc.subject | spin states | en |
dc.title | Spin state relaxation of iron complexes: The case for OPBE and S12g | en |
dc.type | article | |
dc.rights.license | BY-NC-ND | |
dcterms.abstract | Степановић, Степан; Сwарт, Марцел ; Груден, Маја; | |
dc.citation.volume | 80 | |
dc.citation.issue | 11 | |
dc.citation.spage | 1399 | |
dc.citation.other | 80(11): 1399 | |
dc.citation.rank | M23 | |
dc.identifier.doi | 10.2298/JSC150611068G | |
dc.identifier.fulltext | https://cer.ihtm.bg.ac.rs//bitstream/id/8239/1795.pdf | |
dc.identifier.scopus | 2-s2.0-84957549457 | |
dc.identifier.wos | 000366585800006 | |
dc.type.version | publishedVersion |