2017
Ultrafast photo-induced charge transfer of 1-naphthol and 2-naphthol to halocarbon solvents
Chaudhuri S, Rudshteyn B, Prémont-Schwarz M, Pines D, Pines E, Huppert D, Nibbering E, Batista V. Ultrafast photo-induced charge transfer of 1-naphthol and 2-naphthol to halocarbon solvents. Chemical Physics Letters 2017, 683: 49-56. DOI: 10.1016/j.cplett.2017.03.080.Peer-Reviewed Original ResearchHalocarbon solventsPhoto-induced charge transferFirst solvation shellQuantum chemistry computationsFemtosecond IR spectroscopyClose contact interactionsIR spectroscopyHalocarbon moleculesSolvation shellElectron transferChemistry computationsCharge transferFluorescence quenchingElectronic structureSolventDe-excitation mechanismNaphtholMoleculesTransferDecay rateQuenchingFaster decay rateInteractionShellStructure
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