2017
Inferring Protonation States of Hydroxamate Adsorbates on TiO2 Surfaces
Rudshteyn B, Negre C, Oliboni R, Monti A, Chen J, Crabtree R, Rego L, Batista V. Inferring Protonation States of Hydroxamate Adsorbates on TiO2 Surfaces. The Journal Of Physical Chemistry C 2017, 121: 11985-11990. DOI: 10.1021/acs.jpcc.7b01272.Peer-Reviewed Original ResearchDensity functional theoryRed-shifted spectraSimulation of UVAbsorption measurementsBinding calculationsMolecular adsorbatesBinding HamiltonianFunctional theoryProtonation stateChanges of pKMain adsorption modeExperimental measurementsSemiconductor electrode surfaceSpectraAdsorbatesUVTiO2 surfaceSpectroscopic methodsTiO2 anataseMeasurements
2016
Ab initio tensorial electronic friction for molecules on metal surfaces: Nonadiabatic vibrational relaxation
Maurer R, Askerka M, Batista V, Tully J. Ab initio tensorial electronic friction for molecules on metal surfaces: Nonadiabatic vibrational relaxation. Physical Review B 2016, 94: 115432. DOI: 10.1103/physrevb.94.115432.Peer-Reviewed Original ResearchMetal surfaceElectronic frictionElectron-hole pair excitationsVibrational relaxationDensity functional theoryMolecular adsorbatesNonadiabatic coupling matrix elementsCoupling matrix elementsVibrational relaxation rateFunctional theoryAtomic orbital basis setsBasis setKohn-Sham density functional theoryEnergy transferAdsorbatesDiatomic moleculesPair excitationsMoleculesRelaxation rateTensorial propertiesSurfaceExperimental findingsChemistryFriction tensorCO
2013
Hydroxamate Anchors for Improved Photoconversion in Dye-Sensitized Solar Cells
Brewster TP, Konezny SJ, Sheehan SW, Martini LA, Schmuttenmaer CA, Batista VS, Crabtree RH. Hydroxamate Anchors for Improved Photoconversion in Dye-Sensitized Solar Cells. Inorganic Chemistry 2013, 52: 6752-6764. PMID: 23687967, DOI: 10.1021/ic4010856.Peer-Reviewed Original ResearchConceptsDye-sensitized solar cellsSolar cellsRuthenium polypyridyl dyesElectricity conversion efficiencyExhibit high efficiencyCurrent density–voltage (J–V) characteristic curvesAnchoring groupDye moleculesElectron transferMolecular adsorbatesPhotocatalytic applicationsTiO2 surfaceCell performanceSemiconductor surfacesConversion efficiencyStructure/function relationshipsFundamental insightsFuture applicationsSimilar conditionsHigh efficiencyPhotoanodeElectrolyteFunction relationshipsAdsorbatesSurfaceCHAPTER 1
Konezny S, Batista V. CHAPTER 1. Energy And Environment Series 2013, 1-36. DOI: 10.1039/9781849735445-00001.Peer-Reviewed Original ResearchMolecular adsorbatesEarth abundant transition metal complexesTransition metal complexesInverse molecular designSolar cellsNew photocatalytic materialsSolar light absorptionMetal complexesRedox propertiesSolar cell componentsChemical fuelsMolecular designPhotocatalytic materialsSolar cell assemblyNanoporous materialsRedox potentialFirst-principles calculationsCharge transportCurrent-voltage characteristicsLight absorptionPrinciples calculationsSemiconductor materialsAdsorbatesFundamental insightsMechanistic characterization
2011
Inverse Design and Synthesis of acac-Coumarin Anchors for Robust TiO2 Sensitization
Xiao D, Martini LA, Snoeberger RC, Crabtree RH, Batista VS. Inverse Design and Synthesis of acac-Coumarin Anchors for Robust TiO2 Sensitization. Journal Of The American Chemical Society 2011, 133: 9014-9022. PMID: 21553881, DOI: 10.1021/ja2020313.Peer-Reviewed Original ResearchDye-sensitized solar cellsSolar cellsDesign of sensitizersInterfacial electron injectionHomogeneous catalysisMolecular sensitizersTiO2 sensitizationLigand designSpectroscopic characterizationCoumarin dyesMolecular structureAqueous conditionsMolecular adsorbatesPhotoabsorption propertiesSolar lightMolecular frameworkRobust attachmentElectron injectionSensitization propertiesImproved sensitizationSynthesisSensitizersInverse design methodologyPractical applicationsCatalysis
2005
Model study of coherent quantum dynamics of hole states in functionalized semiconductor nanostructures
Rego L, Abuabara S, Batista V. Model study of coherent quantum dynamics of hole states in functionalized semiconductor nanostructures. The Journal Of Chemical Physics 2005, 122: 154709. PMID: 15945658, DOI: 10.1063/1.1873712.Peer-Reviewed Original ResearchSemiconductor band gapHole statesBand gapMixed quantum-classical methodDensity functional theory molecular dynamics simulationsCoherent quantum dynamicsInterfacial electron transferTheory molecular dynamics simulationsQuantum-classical methodProcess of photoexcitationHundreds of picosecondsElectron-hole pair separationQuantum dynamicsElectronic coherenceNuclear dynamicsSemiconductor nanostructuresInterband statesIntrinsic decoherenceElectronic statesRelaxation dynamicsHole tunnelingExperimental interestVacuum conditionsMolecular adsorbatesElectron transfer