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Toward the Assignment of the Manganese Oxidation Pattern in the Water-Oxidizing Complex of Photosystem II: A Time-Dependent DFT Study of XANES Energies

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dc.contributor.authorJaszewski, Adrian
dc.contributor.authorPetrie, Simon
dc.contributor.authorPace, Ronald
dc.contributor.authorStranger, Robert
dc.date.accessioned2015-12-10T22:51:24Z
dc.date.issued2011
dc.date.updated2016-02-24T10:24:18Z
dc.description.abstractDensity functional theory (DFT) and time-dependent DFT (TDDFT) calculations are reported on three sets of isomeric models of the {Mn4/Ca} water-oxidizing complex of photosystem II (PS II), which share the general formula [CaMn4O4(N2C3H4)(RCOO)6]qa.(H2O)n
dc.identifier.issn0947-6539
dc.identifier.urihttp://hdl.handle.net/1885/59030
dc.publisherWiley-VCH Verlag GMBH
dc.sourceChemistry, A European Journal
dc.subjectKeywords: Computational results; Density-functional calculations; Different geometry; K-edge energy; Mn atoms; Mn clusters; Mn oxidation; Oxidation state; Photosystem II; Photosystems; Research groups; S state; Time-dependent DFT; XANES; Atoms; Density functional t density functional calculations; manganese; photosynthesis; X-ray spectroscopy; XANES
dc.titleToward the Assignment of the Manganese Oxidation Pattern in the Water-Oxidizing Complex of Photosystem II: A Time-Dependent DFT Study of XANES Energies
dc.typeJournal article
local.bibliographicCitation.issue20
local.bibliographicCitation.lastpage5713
local.bibliographicCitation.startpage5699
local.contributor.affiliationJaszewski, Adrian, College of Physical and Mathematical Sciences, ANU
local.contributor.affiliationPetrie, Simon, College of Physical and Mathematical Sciences, ANU
local.contributor.affiliationPace, Ronald, College of Physical and Mathematical Sciences, ANU
local.contributor.affiliationStranger, Robert, College of Physical and Mathematical Sciences, ANU
local.contributor.authoruidJaszewski, Adrian, u4385542
local.contributor.authoruidPetrie, Simon, u9800071
local.contributor.authoruidPace, Ronald, u8202121
local.contributor.authoruidStranger, Robert, u8708796
local.description.embargo2037-12-31
local.description.notesImported from ARIES
local.identifier.absfor030701 - Quantum Chemistry
local.identifier.absseo970103 - Expanding Knowledge in the Chemical Sciences
local.identifier.absseo850599 - Renewable Energy not elsewhere classified
local.identifier.ariespublicationu4005981xPUB470
local.identifier.citationvolume17
local.identifier.doi10.1002/chem.201001996
local.identifier.scopusID2-s2.0-79955596957
local.identifier.thomsonID000290216000026
local.type.statusPublished Version

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