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
Ultrafast IR Spectroscopy of O-H Stretching Modes in 2-Naphthol-Acetonitrile Photoacid-Base Complexes
Psciuk B, Prémont-Schwartz M, Koeppe B, Keinan S, Xiao D, Batista V, Nibbering E. Ultrafast IR Spectroscopy of O-H Stretching Modes in 2-Naphthol-Acetonitrile Photoacid-Base Complexes. Springer Proceedings In Physics 2015, 162: 483-486. DOI: 10.1007/978-3-319-13242-6_118.Peer-Reviewed Original Research
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
2010
Characterization of Proton Coupled Electron Transfer in a Biomimetic Oxomanganese Complex: Evaluation of the DFT B3LYP Level of Theory
Wang T, Brudvig G, Batista VS. Characterization of Proton Coupled Electron Transfer in a Biomimetic Oxomanganese Complex: Evaluation of the DFT B3LYP Level of Theory. Journal Of Chemical Theory And Computation 2010, 6: 755-760. PMID: 20607115, PMCID: PMC2896228, DOI: 10.1021/ct900615b.Peer-Reviewed Original ResearchOxygen-evolving complexDensity functional theoryRedox processesElectron transferOEC of PSIIRedox potentialProton Coupled Electron TransferSolution magnetic susceptibilityCyclic voltammogram measurementsBiomimetic oxomanganese complexesPhotosystem IIOxidation state transitionsDFT-B3LYP levelBecke-3-LeeFree energy calculationsContinuum solvation modelOxomanganese complexesWater ligandsWater oxidationIR spectroscopyOxo bridgeOxidation stateB3LYP levelDi-muSolvation model