Please use this identifier to cite or link to this item: http://hdl.handle.net/10995/102225
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dc.contributor.authorNovoselov, D.en
dc.contributor.authorKorotin, D. M.en
dc.contributor.authorAnisimov, V. I.en
dc.date.accessioned2021-08-31T15:02:35Z-
dc.date.available2021-08-31T15:02:35Z-
dc.date.issued2016-
dc.identifier.citationNovoselov D. Spin state transition in the active center of the hemoglobin molecule: DFT + DMFT study / D. Novoselov, D. M. Korotin, V. I. Anisimov. — DOI 10.1134/S002136401610009X // JETP Letters. — 2016. — Vol. 103. — Iss. 10. — P. 658-662.en
dc.identifier.issn213640-
dc.identifier.otherFinal2
dc.identifier.otherAll Open Access, Green3
dc.identifier.otherhttps://www.scopus.com/inward/record.uri?eid=2-s2.0-84981294371&doi=10.1134%2fS002136401610009X&partnerID=40&md5=dbb7948ebd08d4ebd63cc7f39e109515
dc.identifier.otherhttp://arxiv.org/pdf/1602.02963m
dc.identifier.urihttp://hdl.handle.net/10995/102225-
dc.description.abstractAn ab initio study of electronic and spin configurations of the iron ion in the active center of the human hemoglobin molecule is presented. With a combination of the Density Functional Theory (DFT) method and the Dynamical Mean Field Theory (DMFT) approach, the spin state transition description in the iron ion during the oxidation process is significantly improved in comparison with previous attempts. It was found that the origin of the iron ion local moment behavior both for the high-spin and for the low-spin states in the hemoglobin molecule is caused by the presence of a mixture of several atomic states with comparable statistical probability. © 2016, Pleiades Publishing, Inc.en
dc.format.mimetypeapplication/pdfen
dc.language.isoenen
dc.publisherMaik Nauka-Interperiodica Publishingen
dc.rightsinfo:eu-repo/semantics/openAccessen
dc.sourceJETP Lett.2
dc.sourceJETP Lettersen
dc.titleSpin state transition in the active center of the hemoglobin molecule: DFT + DMFT studyen
dc.typeArticleen
dc.typeinfo:eu-repo/semantics/articleen
dc.typeinfo:eu-repo/semantics/publishedVersionen
dc.identifier.doi10.1134/S002136401610009X-
dc.identifier.scopus84981294371-
local.contributor.employeeNovoselov, D., Institute of Metal Physics, ul. S. Kovalevskoi 18, Yekaterinburg, 620990, Russian Federation, Ural Federal University, ul. Mira 19, Yekaterinburg, 620002, Russian Federation
local.contributor.employeeKorotin, D.M., Institute of Metal Physics, ul. S. Kovalevskoi 18, Yekaterinburg, 620990, Russian Federation
local.contributor.employeeAnisimov, V.I., Institute of Metal Physics, ul. S. Kovalevskoi 18, Yekaterinburg, 620990, Russian Federation, Ural Federal University, ul. Mira 19, Yekaterinburg, 620002, Russian Federation
local.description.firstpage658-
local.description.lastpage662-
local.issue10-
local.volume103-
local.contributor.departmentInstitute of Metal Physics, ul. S. Kovalevskoi 18, Yekaterinburg, 620990, Russian Federation
local.contributor.departmentUral Federal University, ul. Mira 19, Yekaterinburg, 620002, Russian Federation
local.identifier.pure1096836-
local.identifier.eid2-s2.0-84981294371-
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