2015
Facet-Dependent Photoelectrochemical Performance of TiO2 Nanostructures: An Experimental and Computational Study
Li C, Koenigsmann C, Ding W, Rudshteyn B, Yang KR, Regan KP, Konezny SJ, Batista VS, Brudvig GW, Schmuttenmaer CA, Kim JH. Facet-Dependent Photoelectrochemical Performance of TiO2 Nanostructures: An Experimental and Computational Study. Journal Of The American Chemical Society 2015, 137: 1520-1529. PMID: 25563343, DOI: 10.1021/ja5111078.Peer-Reviewed Original ResearchPhotoelectrochemical performanceInterfacial electron transferTimes higher photocatalytic activityElectron injection dynamicsMK-2 dyeStrong covalent interactionHigher photocatalytic activityOverall cell efficiencyElectron transferCovalent interactionsCrystalline nanoparticlesMethyl orangePhotocatalytic activityTime-resolved THz spectroscopyComputational studyCrystalline structureSurface areaNanoparticlesInjection dynamicsSurface atomsPhotochemical performanceDyeSurface energyMK-2Fundamental insights
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
2012
Allosteric pathways in imidazole glycerol phosphate synthase
Rivalta I, Sultan MM, Lee NS, Manley GA, Loria JP, Batista VS. Allosteric pathways in imidazole glycerol phosphate synthase. Proceedings Of The National Academy Of Sciences Of The United States Of America 2012, 109: e1428-e1436. PMID: 22586084, PMCID: PMC3365145, DOI: 10.1073/pnas.1120536109.Peer-Reviewed Original ResearchMeSH KeywordsAlgorithmsAllosteric RegulationAllosteric SiteAminohydrolasesBacterial ProteinsBinding SitesBiocatalysisCrystallography, X-RayImidazolesKineticsModels, MolecularMolecular Dynamics SimulationProtein BindingProtein ConformationProtein MultimerizationProtein Structure, TertiaryProtein SubunitsRibonucleotidesSignal TransductionThermotoga maritimaConceptsAllosteric pathwayImidazole glycerolNucleotide biosynthetic pathwayGlutaminase active siteProtein-protein interfacesGlutamine-binding siteNew allosteric drugsImportant branch pointSolution NMR techniquesAllosteric drugsBiosynthetic pathwayAllosteric mechanismCommunity analysisCorrelated protein motionsInactive enzymeProtein motionsPRFARAlternative herbicidesPotential therapeutic targetPathwayTherapeutic targetActive siteNMR techniquesBranch pointsFundamental insights