2024
BODIPY Chemisorbed on SnO2 and TiO2 Surfaces for Photoelectrochemical Applications
Jayworth J, Decavoli C, Capobianco M, Menzel J, Adler S, Kocoj C, Freeze J, Crabtree R, Guo P, Batista V, Brudvig G. BODIPY Chemisorbed on SnO2 and TiO2 Surfaces for Photoelectrochemical Applications. ACS Applied Materials & Interfaces 2024, 16: 14841-14851. PMID: 38488153, DOI: 10.1021/acsami.3c18827.Peer-Reviewed Original ResearchCarboxylic acid anchoring groupsAnchoring groupsElectron injectionSolar-driven water splittingTransient absorption spectroscopic studiesDye-sensitized photoelectrochemical cellsEfficiency of electron injectionSacrificial electron donorEfficient electron injectionElectron-hole recombinationAbsorption spectroscopic studiesBODIPY-based dyesWater splittingPhotoelectrochemical applicationsPhotoelectrochemical cellsSemiconducting photoelectrodesTiO2 surfacePhotoelectrochemical studiesPhotoexcited dyeSolar fuelsCharge transferMetal oxidesBinding modeCarboxylic acidsSpectroscopic studies
2018
Ultrafast proton-assisted tunneling through ZrO 2 in dye-sensitized SnO 2 -core/ZrO 2 -shell films
Swierk JR, McCool NS, Röhr JA, Hedström S, Konezny SJ, Nemes CT, Xu P, Batista VS, Mallouk TE, Schmuttenmaer CA. Ultrafast proton-assisted tunneling through ZrO 2 in dye-sensitized SnO 2 -core/ZrO 2 -shell films. Chemical Communications 2018, 54: 7971-7974. PMID: 29961797, DOI: 10.1039/c8cc04189j.Peer-Reviewed Original Research
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
2014
Photoelectrochemical Hole Injection Revealed in Polyoxotitanate Nanocrystals Functionalized with Organic Adsorbates
Negre CF, Young KJ, Oviedo M, Allen LJ, Sánchez C, Jarzembska KN, Benedict JB, Crabtree RH, Coppens P, Brudvig GW, Batista VS. Photoelectrochemical Hole Injection Revealed in Polyoxotitanate Nanocrystals Functionalized with Organic Adsorbates. Journal Of The American Chemical Society 2014, 136: 16420-16429. PMID: 25337894, DOI: 10.1021/ja509270f.Peer-Reviewed Original ResearchOrganic adsorbatesVisible lightInterfacial charge transferQuantum dynamics simulationsEPR spectroscopyCharge transferPhotocathodic currentPhotoelectrochemical measurementsHole injectionCovalent attachmentCovalent bindingDynamics simulationsAdsorbatesNanocrystalsSurface statesThin layerAcetylacetonateNanoparticlesSpectroscopyElectrodeFirst timeTiO2FTO
2009
The MoD-QM/MM methodology for structural refinement of photosystem II and other biological macromolecules
Sproviero EM, Newcomer MB, Gascón JA, Batista ER, Brudvig GW, Batista VS. The MoD-QM/MM methodology for structural refinement of photosystem II and other biological macromolecules. Photosynthesis Research 2009, 102: 455-470. PMID: 19633920, PMCID: PMC2954272, DOI: 10.1007/s11120-009-9467-6.Peer-Reviewed Original ResearchConceptsElectrostatic interactionsMM methodQuantum mechanics/molecular mechanics (QM/MM) hybrid methodsForce fieldQM/MM hybrid methodsQM/MM methodologyQM/MM methodsMolecular mechanics force fieldQuantum chemistry techniquesMM force fieldsStructural refinementPhotosystem IIChemistry techniquesStructure/function relationsCharge transferQM layerMolecular fragmentsChemical modificationBiological macromoleculesSteric hindranceComputational protocolSpectroscopic dataMolecular domainsStructural propertiesHigh-resolution spectroscopic data