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
2021
THz spectroscopy of emerging materials for light driven processes and energy harvesting
Neu J, Pattengale B, Ostresh S, Capobianco M, Brudvig G. THz spectroscopy of emerging materials for light driven processes and energy harvesting. Proceedings Of SPIE--the International Society For Optical Engineering 2021, 11685: 116850x-116850x-8. DOI: 10.1117/12.2591087.Peer-Reviewed Original ResearchTHz spectroscopyMetal-organic frameworksHigh-frequency propertiesTime-domain THz spectroscopyTHz rangeEnergy harvestingGrain boundariesTerahertz spectroscopyElectrical propertiesCarrier lifetimeNovel materialsDC behaviorSuperior designFrequency propertiesOrganic frameworksConductivity methodMaterialsPhonon modesCharge transferLow frequencyPropertiesSpectroscopyNear-Infrared Ratiometric Two-Photon Probe for pH Measurement in Human Stomach Cancer Tissue
Juvekar V, Lim C, Lee D, Song D, Noh C, Kang H, Shin S, Kim H. Near-Infrared Ratiometric Two-Photon Probe for pH Measurement in Human Stomach Cancer Tissue. ACS Applied Bio Materials 2021, 4: 2135-2141. PMID: 35014342, DOI: 10.1021/acsabm.0c01546.Peer-Reviewed Original Research
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
2016
Solvent Dependence of Lateral Charge Transfer in a Porphyrin Monolayer
Brennan B, Regan K, Durrell A, Schmuttenmaer C, Brudvig G. Solvent Dependence of Lateral Charge Transfer in a Porphyrin Monolayer. ACS Energy Letters 2016, 2: 168-173. DOI: 10.1021/acsenergylett.6b00583.Peer-Reviewed Original ResearchPropylene carbonateRedox-active monolayerCharge transfer kineticsAqueous solvent mixturesCharge transfer mechanismLateral charge transferLateral charge transportPorphyrin monolayersPorphyrin systemsCharge transferSolvent dependenceInfluence of waterSolar energy harvestingSolvent mixturesCharge transportSolventHole hoppingPacking dynamicsMonolayersOrders of magnitudeCarbonateNsSolvationWaterTuning the Protein‐Induced Absorption Shifts of Retinal in Engineered Rhodopsin Mimics
Suomivuori C, Lang L, Sundholm D, Gamiz‐Hernandez A, Kaila V. Tuning the Protein‐Induced Absorption Shifts of Retinal in Engineered Rhodopsin Mimics. Chemistry - A European Journal 2016, 22: 8254-8261. PMID: 27120137, DOI: 10.1002/chem.201505126.Peer-Reviewed Original ResearchConceptsExcited state energy levelsQuantum chemical calculationsStructure of chromophoresElectronic structure of chromophoresAmount of charge transferState energy levelsIn silico mutationsChemical calculationsSchiff-baseCharge transferRhodopsin mimicAbsorption shiftElectronic structureRational designElectrostatic effectsEnergy levelsVisible spectrumChromophoreAbsorption propertiesInfrared regionNative chemicalHuman cellular retinol-binding proteinB-iononeBiological environmentHCRBPII
2015
Design rules for metal binding biomolecules: understanding of amino acid adsorption on platinum crystallographic facets from density functional calculations
Ramakrishnan SK, Martin M, Cloitre T, Firlej L, Gergely C. Design rules for metal binding biomolecules: understanding of amino acid adsorption on platinum crystallographic facets from density functional calculations. Physical Chemistry Chemical Physics 2015, 17: 4193-4198. PMID: 25566851, DOI: 10.1039/c4cp05112b.Peer-Reviewed Original ResearchConceptsMetal-binding biomoleculesPartial charge transferFuture materials engineeringAmino acid adsorptionSpecific surface recognitionAmino acid side chainsDensity functional calculationsAcid side chainsInorganic surfacesPt facetsAdsorption mechanismCharge transferAcid adsorptionBiomolecule interactionsFirst-principles calculationsNon-polar residuesSide chainsCrystallographic facetsFunctional calculationsElectron exchangeNovel routeSequences of peptidesPrinciples calculationsPredictable propertiesSurface recognition
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
1994
Films formed by oxidation of ferrocene at platinum electrodes.
Kamau G, Saccucci T, Gounili G, Nassar A, Rusling J. Films formed by oxidation of ferrocene at platinum electrodes. Analytical Chemistry 1994, 66: 994-1001. PMID: 8160965, DOI: 10.1021/ac00079a011.Peer-Reviewed Original ResearchConceptsOxidation of ferroceneFerricinium ionFilm formationPt electrodeFT-IRApparent heterogeneous rate constantHeterogeneous rate constantM cetyltrimethylammonium bromideChemical reactionsConventional-sized electrodesTetrabutylammonium tetrafluoroboratePerchlorate saltsVoltammetric conditionsOligomeric materialCharge transferUV-visibleMicellar CTABFerrocenePlatinum electrodePt microdiskRate constantsAuger spectroscopyOhmic dropElectrodeAcetonitrile
1989
p10 single-stranded nucleic acid binding protein from murine leukemia virus binds metal ions via the peptide sequence Cys26-X2-Cys29-X4-His34-X4-Cys39.
Roberts W, Pan T, Elliott J, Coleman J, Williams K. p10 single-stranded nucleic acid binding protein from murine leukemia virus binds metal ions via the peptide sequence Cys26-X2-Cys29-X4-His34-X4-Cys39. Biochemistry 1989, 28: 10043-7. PMID: 2695161, DOI: 10.1021/bi00452a024.Peer-Reviewed Original ResearchConceptsChemical shiftsMetal ionsSolid-phase synthesis approachCharge transfer bandD absorption bandsMetal binding propertiesChelate complexesUltraviolet absorption spectraCharge transferNMR spectraAbsorption bandsIntense bandAbsorption spectraSynthesis approachBinding propertiesNucleic acidsOligonucleotide bindingIonsComplexesCys residuesSpectraConsiderable interestPpmResiduesBand
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