2013
CHAPTER 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
Energy Research: Computational Challenges
Batista V. Energy Research: Computational Challenges. 2011 DOI: 10.1002/9781119951438.eibc0461.Peer-Reviewed Original ResearchElectron transferEarth abundant transition metal complexesTransition metal complexesInterfacial electron transferNovel photocatalytic materialsVisible light absorptionNanoporous TiO2 thin filmsMetal complexesManganese catalystsPhotocatalytic materialsPhotocatalytic mechanismTiO2 thin filmsLight absorptionSolar cellsRecent computational workSemiconductor materialsFuel productionThin filmsRenewable resourcesElectrochemistryOverall efficiencyCatalystSpectroscopyComputational workRecent advances
2005
Influence of Thermal Fluctuations on Interfacial Electron Transfer in Functionalized TiO2 Semiconductors
Abuabara S, Rego L, Batista V. Influence of Thermal Fluctuations on Interfacial Electron Transfer in Functionalized TiO2 Semiconductors. Journal Of The American Chemical Society 2005, 127: 18234-18242. PMID: 16366577, DOI: 10.1021/ja055185u.Peer-Reviewed Original ResearchInterfacial electron transferRoom-temperature thermal fluctuationsElectron transferAb initio DFT molecular dynamics simulationsDFT molecular dynamics simulationsThermal fluctuationsTransient electronic excitationsInterfacial electron transfer dynamicsSemiconductor materialsElectron transfer dynamicsCharge separation mechanismElectron acceptor statesCarrier diffusionAdditional relaxation pathwayCharge diffusionMolecular dynamics simulationsAnatase crystalsDynamic propagationTiO2 semiconductorElectronic excitationNuclear fluctuationsNonadiabatic transitionsDelocalized statesRelaxation pathwaysSeparation mechanismEnergy Research: Computational Challenges
Batista V. Energy Research: Computational Challenges. 2005 DOI: 10.1002/0470862106.ia812.Peer-Reviewed Original ResearchElectron transferEarth abundant transition metal complexesTransition metal complexesInterfacial electron transferNovel photocatalytic materialsVisible light absorptionNanoporous TiO2 thin filmsMetal complexesManganese catalystsPhotocatalytic materialsPhotocatalytic mechanismTiO2 thin filmsLight absorptionSolar cellsRecent computational workSemiconductor materialsFuel productionThin filmsRenewable resourcesElectrochemistryOverall efficiencyCatalystSpectroscopyComputational workRecent advancesCoherent optical control of electronic excitations in functionalized semiconductor nanostructures
Rego L, Abuabara S, Batista V. Coherent optical control of electronic excitations in functionalized semiconductor nanostructures. Quantum Information And Computation 2005, 5: 318-334. DOI: 10.26421/qic5.45-4.Peer-Reviewed Original ResearchSemiconductor nanostructuresCoherent optical controlCoherent quantum stateSpatial Rabi oscillationsElectro-optic devicesAvailable semiconductor materialsBasic model componentsRabi oscillationsCoherent excitationOptical controlQuantum statesElectronic excitationPresented computational methodVacuum conditionsSemiconductor materialsElectron-hole transferNanostructuresAnatase nanostructuresExcitationComputational methodsQuantumLaserModel componentsCatechol moleculesOscillations