2021
Is Deprotonation of the Oxygen-Evolving Complex of Photosystem II during the S1 → S2 Transition Suppressed by Proton Quantum Delocalization?
Yang KR, Lakshmi KV, Brudvig GW, Batista VS. Is Deprotonation of the Oxygen-Evolving Complex of Photosystem II during the S1 → S2 Transition Suppressed by Proton Quantum Delocalization? Journal Of The American Chemical Society 2021, 143: 8324-8332. PMID: 34029102, DOI: 10.1021/jacs.1c00633.Peer-Reviewed Original ResearchLow-barrier hydrogen bondExtended X-ray absorption fine structureWater-derived ligandsQuantum delocalizationOxygen-evolving complexTetranuclear manganese-calcium-oxo clusterTwo-dimensional hyperfine sublevel correlation spectroscopyHydrogen bondsQuantum mechanics/molecular mechanics calculationsHyperfine sublevel correlation spectroscopyX-ray absorption fine structurePhotosystem IIModel catalytic systemsIsotropic proton hyperfine coupling constantsProton hyperfine coupling constantsZero-point energyMolecular mechanics calculationsAbsorption fine structureD1-D61Hyperfine coupling constantsKok cycleCatalytic systemLow overpotentialMechanics calculationsS2 transition
2015
Analysis of the Radiation-Damage-Free X‑ray Structure of Photosystem II in Light of EXAFS and QM/MM Data
Askerka M, Vinyard DJ, Wang J, Brudvig GW, Batista VS. Analysis of the Radiation-Damage-Free X‑ray Structure of Photosystem II in Light of EXAFS and QM/MM Data. Biochemistry 2015, 54: 1713-1716. PMID: 25710258, DOI: 10.1021/acs.biochem.5b00089.Peer-Reviewed Original ResearchConceptsPhotosystem II crystalsX-ray absorption fine structureExtended X-ray absorption fine structureAbsorption fine structurePhotosystem IIHigh-resolution structural modelS1 stateS0 stateOxygen-evolving complexRadiation damageX-ray diffraction studiesExtensive dark adaptationFine structureDiffraction studiesOxygen atomsManganese centersX-ray structureAtomsMM dataCrystalsStateEXAFSLightStructureResolution
2013
Characterization of an Amorphous Iridium Water-Oxidation Catalyst Electrodeposited from Organometallic Precursors
Blakemore JD, Mara MW, Kushner-Lenhoff MN, Schley ND, Konezny SJ, Rivalta I, Negre CF, Snoeberger RC, Kokhan O, Huang J, Stickrath A, Tran LA, Parr ML, Chen LX, Tiede DM, Batista VS, Crabtree RH, Brudvig GW. Characterization of an Amorphous Iridium Water-Oxidation Catalyst Electrodeposited from Organometallic Precursors. Inorganic Chemistry 2013, 52: 1860-1871. PMID: 23383971, DOI: 10.1021/ic301968j.Peer-Reviewed Original ResearchHigh-energy X-ray scatteringElectrochemical oxidationMolecular precursorsIridium oxideOxide materialsWater oxidation catalysisDensity functional theory modelingX-ray absorption fine structureActive catalyst materialsAmorphous iridium oxidePair distribution function analysisPotential decomposition productsAbsorption fine structureX-ray absorptionWater oxidationDistribution function analysisElemental analysisRobust catalystsCatalyst materialsIR spectroscopyIridium complexesX-ray scatteringOrganometallic precursorsPrecursor complexH bonds