2015
Photoinduced Water Oxidation at the Aqueous GaN (101̅0) Interface: Deprotonation Kinetics of the First Proton-Coupled Electron-Transfer Step
Ertem M, Kharche N, Batista V, Hybertsen M, Tully J, Muckerman J. Photoinduced Water Oxidation at the Aqueous GaN (101̅0) Interface: Deprotonation Kinetics of the First Proton-Coupled Electron-Transfer Step. ACS Catalysis 2015, 5: 2317-2323. DOI: 10.1021/acscatal.5b00054.Peer-Reviewed Original ResearchWater oxidation mechanismElectron transfer stepWater oxidationProton transferFree energy changeElectron transferProton-coupled electron transfer stepsOxidation mechanismOverall water splitting reactionAb initio molecular dynamicsPhotoinduced water oxidationHydrogen bonding interactionsRadical ion intermediatesFirst solvation shellWater splitting reactionInitio molecular dynamicsPhotoelectrochemical water splittingCluster model approachPCET stepsProton reductionBonding interactionsSplitting reactionWater dissociationHydrogen bondingSolvation shell
2008
Computational insights into the O2-evolving complex of photosystem II
Sproviero EM, McEvoy JP, Gascón JA, Brudvig GW, Batista VS. Computational insights into the O2-evolving complex of photosystem II. Photosynthesis Research 2008, 97: 91-114. PMID: 18483777, PMCID: PMC2728911, DOI: 10.1007/s11120-008-9307-0.Peer-Reviewed Original ResearchConceptsOxygen-evolving complexX-ray diffractionQuantum mechanics/molecular mechanics (QM/MM) hybrid methodsPhotosystem IIMass spectrometryX-ray absorption fine structure spectroscopyExtended X-ray absorption fine structure (EXAFS) spectroscopyQM/MM modelingElectron paramagnetic resonance spectroscopyAbsorption fine structure spectroscopyCatalytic metal clustersWater splitting reactionIntermediate oxidation statesParamagnetic resonance spectroscopyFine structure spectroscopyO2-evolving complexDensity functional theoryInorganic coreMM modelingOxidation stateMetal clustersStructure spectroscopyOEC structureCrystallographic resultsComputational insights