Structural, Magnetic Coupling and Oxidation State Trends in Models of the CaMn4 Cluster in Photosystem II

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dc.contributor.authorPetrie, Simon
dc.contributor.authorStranger, Robert
dc.contributor.authorPace, Ronald
dc.date.accessioned2015-12-10T21:54:08Z
dc.date.issued2008
dc.date.updated2015-12-09T07:24:05Z
dc.description.abstractDensity functional theory calculations are reported on a set of isomeric structures I, II and III that share the structural formula [CaMn 4C9H10N2O16] q+·(H2O)3 (q = -l, 0, 1, 2, 3). Species I has a skeletal structure, which has been previously identifie
dc.identifier.issn0947-6539
dc.identifier.urihttp://hdl.handle.net/1885/38804
dc.publisherWiley-VCH Verlag GMBH
dc.sourceChemistry, A European Journal
dc.subjectKeywords: Magnetic couplings; Probability density function; Density functional calculations; EXAFS spectroscopy; Metalloprotetns; Mixed-valent compounds; Photosystem II; Density functional theory Density functional calculations; EXAFS spectroscopy; Metalloprotetns; Mixed-valent compounds; Photosystem II
dc.titleStructural, Magnetic Coupling and Oxidation State Trends in Models of the CaMn4 Cluster in Photosystem II
dc.typeJournal article
local.bibliographicCitation.issue18
local.bibliographicCitation.lastpage5494
local.bibliographicCitation.startpage5482
local.contributor.affiliationPetrie, Simon, College of Physical and Mathematical Sciences, ANU
local.contributor.affiliationStranger, Robert, College of Physical and Mathematical Sciences, ANU
local.contributor.affiliationPace, Ronald, College of Physical and Mathematical Sciences, ANU
local.contributor.authoruidPetrie, Simon, u9800071
local.contributor.authoruidStranger, Robert, u8708796
local.contributor.authoruidPace, Ronald, u8202121
local.description.embargo2037-12-31
local.description.notesImported from ARIES
local.identifier.absfor030701 - Quantum Chemistry
local.identifier.ariespublicationu9911292xPUB166
local.identifier.citationvolume14
local.identifier.doi10.1002/chem.200701865
local.identifier.scopusID2-s2.0-53849086200
local.identifier.thomsonID000257574800013
local.type.statusPublished Version

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