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Title: Spin state transition in the active center of the hemoglobin molecule: DFT + DMFT study
Authors: Novoselov, D.
Korotin, D. M.
Anisimov, V. I.
Issue Date: 2016
Publisher: Maik Nauka-Interperiodica Publishing
Citation: Novoselov 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.
Abstract: An 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.
Access: info:eu-repo/semantics/openAccess
SCOPUS ID: 84981294371
PURE ID: 1096836
ISSN: 213640
DOI: 10.1134/S002136401610009X
Appears in Collections:Научные публикации, проиндексированные в SCOPUS и WoS CC

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