2022
Microbial biofilms as living photoconductors due to ultrafast electron transfer in cytochrome OmcS nanowires
Neu J, Shipps CC, Guberman-Pfeffer MJ, Shen C, Srikanth V, Spies JA, Kirchhofer ND, Yalcin SE, Brudvig GW, Batista VS, Malvankar NS. Microbial biofilms as living photoconductors due to ultrafast electron transfer in cytochrome OmcS nanowires. Nature Communications 2022, 13: 5150. PMID: 36071037, PMCID: PMC9452534, DOI: 10.1038/s41467-022-32659-5.Peer-Reviewed Original ResearchConceptsUltrafast electron transferElectron transferPhotoconductive atomic force microscopyFemtosecond transient absorption spectroscopyQuantum dynamics simulationsMicrobial electron transferAtomic force microscopyTransient absorption spectroscopyValue-added chemicalsIndividual nanowiresWhole-cell catalysisPhotoconductive materialForce microscopyCarrier densityCatalytic performanceNanowiresAbsorption spectroscopyPhotoactive proteinsEfficient productionPhotoconductorsSynthetic photosensitizersDynamics simulationsGeobacter sulfurreducensBiodegradable materialsElectronic interface
2021
Functional Tensor-Train Chebyshev Method for Multidimensional Quantum Dynamics Simulations
Soley M, Bergold P, Gorodetsky A, Batista V. Functional Tensor-Train Chebyshev Method for Multidimensional Quantum Dynamics Simulations. Journal Of Chemical Theory And Computation 2021, 18: 25-36. PMID: 34898201, DOI: 10.1021/acs.jctc.1c00941.Peer-Reviewed Original ResearchQuantum dynamics simulationsQuantum dynamicsMultidimensional quantum dynamicsHydrogen-bonded DNA base pairsChebyshev methodQuantum effectsTensor train formatDynamics simulationsElectronic configurationRearrangement of protonsInitial stateTheoretical studyEfficient simulationPropagation schemeDNA base pairsChemical systemsProtonsSimulationsDynamics
2019
Vibronic Effects in the Ultrafast Interfacial Electron Transfer of Perylene-Sensitized TiO2 Surfaces
Oliboni R, Yan H, Fan H, Abraham B, Avenoso J, Galoppini E, Batista V, Gundlach L, Rego L. Vibronic Effects in the Ultrafast Interfacial Electron Transfer of Perylene-Sensitized TiO2 Surfaces. The Journal Of Physical Chemistry C 2019, 123: 12599-12607. DOI: 10.1021/acs.jpcc.9b02106.Peer-Reviewed Original ResearchVibronic effectsAbsorption spectraNonadiabatic quantum dynamics simulationsOptical gap decreasesUltrafast transient absorption spectroscopyUltrafast interfacial electron transferQuantum dynamics simulationsEnergy modesTransient absorption spectroscopyTransient absorption spectraQuantum dynamicsBroadband spectroscopyElectron transferVelocity autocorrelation functionClassical trajectoriesExcited statesEnergy shiftGap decreasesWide-band limitS1 stateElectronic populationAbsorption spectroscopyInterfacial electron transferCondon approximationNonequilibrium modes
2016
Hot Hole Hopping in a Polyoxotitanate Cluster Terminated with Catechol Electron Donors
Bao J, Gundlach L, Yu Z, Benedict J, Snoeberger R, Batista V, Coppens P, Piotrowiak P. Hot Hole Hopping in a Polyoxotitanate Cluster Terminated with Catechol Electron Donors. The Journal Of Physical Chemistry C 2016, 120: 20006-20015. DOI: 10.1021/acs.jpcc.6b06042.Peer-Reviewed Original ResearchPolyoxotitanate clustersQuantum dynamics simulationsIntramolecular vibrational relaxationHole hoppingUltrafast spectroscopyPolaronic excitonsWavepacket propagationInjected electronsPolaronic statesVibrational relaxationCharge transfer bandCharge-separated stateHot holesConduction bandMolecular orbitalsElectronsDepolarization measurementsCatechol ligandInorganic coreCatechol siteCatechol moietyHoppingHolesElectron donorTiO2 core
2015
Interfacial electron transfer in photoanodes based on phosphorus( v ) porphyrin sensitizers co-deposited on SnO 2 with the Ir(III)Cp* water oxidation precatalyst
Poddutoori P, Thomsen J, Milot R, Sheehan S, Negre C, Garapati V, Schmuttenmaer C, Batista V, Brudvig G, van der Est A. Interfacial electron transfer in photoanodes based on phosphorus( v ) porphyrin sensitizers co-deposited on SnO 2 with the Ir(III)Cp* water oxidation precatalyst. Journal Of Materials Chemistry A 2015, 3: 3868-3879. DOI: 10.1039/c4ta07018f.Peer-Reviewed Original ResearchInterfacial electron transferElectron paramagnetic resonanceQuantum dynamics simulationsElectron transferPhotoanode componentCatalytic water oxidationEfficient interfacial electron transferDynamics simulationsMetal oxide surfacesSolar cellsTime-resolved terahertz spectroscopy measurementsSteady-state fluorescenceTypes of porphyrinsTerahertz spectroscopy measurementsOxidation precatalystWater oxidationAxial coordinationChloride ligandsPorphyrin sensitizersOxidation stateCharge recombinationParamagnetic resonanceSnO 2Phosphorus porphyrinsSpectroscopy measurements
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
Interfacial Electron Transfer in TiO2 Surfaces Sensitized with Ru(II)−Polypyridine Complexes
Jakubikova E, Snoeberger R, Batista V, Martin R, Batista E. Interfacial Electron Transfer in TiO2 Surfaces Sensitized with Ru(II)−Polypyridine Complexes. The Journal Of Physical Chemistry A 2009, 113: 12532-12540. PMID: 19594155, DOI: 10.1021/jp903966n.Peer-Reviewed Original ResearchConceptsInterfacial electron transferElectronic excitationBidentate modeElectron transferDye-sensitized solar cellsElectronic statesConventional dye-sensitized solar cellsDensity functional theory calculationsVisible-light photoexcitationSolar cellsStable covalent bondsElectron transfer mechanismInterfacial electron-transfer mechanismVisible light excitationFunctional theory calculationsQuantum dynamics simulationsExcited electronic statesPolypyridine complexesPhosphonate linkersAdsorbate moleculesCovalent bondsIET efficiencyTiO2 surfaceTime scalesTheory calculations
2003
Quantum Dynamics Simulations of Interfacial Electron Transfer in Sensitized TiO2 Semiconductors
Rego L, Batista V. Quantum Dynamics Simulations of Interfacial Electron Transfer in Sensitized TiO2 Semiconductors. Journal Of The American Chemical Society 2003, 125: 7989-7997. PMID: 12823021, DOI: 10.1021/ja0346330.Peer-Reviewed Original ResearchInterfacial electron transferElectron transferAb initio DFT molecular dynamics simulationsDFT molecular dynamics simulationsAnatase crystalsElectron injection eventsInterfacial electron transfer dynamicsQuantum dynamics calculationsQuantum dynamics simulationsDynamics simulationsElectron transfer dynamicsSurface charge separationMolecular dynamics simulationsCarrier relaxationCharge delocalizationElectronic relaxationAdsorbate moleculesAnatase nanostructuresElectronic statesCharge separationVacuum conditionsSurface ionsTiO2 semiconductorElectron injectionPhotovoltaic devices