2017
Charge Transport and Rectification in Donor–Acceptor Dyads
Hedström S, Matula A, Batista V. Charge Transport and Rectification in Donor–Acceptor Dyads. The Journal Of Physical Chemistry C 2017, 121: 19053-19062. DOI: 10.1021/acs.jpcc.7b05749.Peer-Reviewed Original ResearchFrontier orbitalsConjugated donor–acceptor systemA systemDensity functional theory levelDonor-acceptor dyadsDonor-acceptor systemsAppropriate transport propertiesGold electrodeA dyadsMolecular conformationTransport propertiesMolecular junctionsTheory levelRational designPhotovoltaic devicesCharge transportStructure-function relationshipsChemical compositionLarge rectification ratioOrbitalsFundamental physical insightsMolecular levelRectification propertiesRectification ratioFermi level
2008
Acetylacetonate Anchors for Robust Functionalization of TiO2 Nanoparticles with Mn(II)−Terpyridine Complexes
McNamara WR, Snoeberger RC, Li G, Schleicher JM, Cady CW, Poyatos M, Schmuttenmaer CA, Crabtree RH, Brudvig GW, Batista VS. Acetylacetonate Anchors for Robust Functionalization of TiO2 Nanoparticles with Mn(II)−Terpyridine Complexes. Journal Of The American Chemical Society 2008, 130: 14329-14338. PMID: 18831585, DOI: 10.1021/ja805498w.Peer-Reviewed Original ResearchMeSH KeywordsComputer SimulationElectron Spin Resonance SpectroscopyElectronsHydroxybutyratesLightManganeseMembranes, ArtificialModels, ChemicalModels, MolecularMolecular StructureNanoparticlesOrganometallic CompoundsOxidation-ReductionParticle SizePentanonesPhotochemistryPorosityPyridinesSensitivity and SpecificitySpectrophotometry, UltravioletSurface PropertiesTime FactorsTitaniumWaterConceptsInterfacial electron injectionTiO2 nanoparticlesRobust functionalizationTransition metal ionsVisible light sensitizationElectron injectionInterfacial electron transferColloidal thin filmsTerpy complexesPhotocatalytic complexesOxidation chemistryEffective catalystCoupling reactionElectron transferNanoparticlesVariety of scaffoldsComplex of caPhotovoltaic devicesFunctionalizationSubpicosecond time scaleAqueous suspensionOxidative conditionsThin filmsComplexesTransient measurements
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