2015
Computational Insights on Crystal Structures of the Oxygen-Evolving Complex of Photosystem II with Either Ca2+ or Ca2+ Substituted by Sr2+
Vogt L, Ertem MZ, Pal R, Brudvig GW, Batista VS. Computational Insights on Crystal Structures of the Oxygen-Evolving Complex of Photosystem II with Either Ca2+ or Ca2+ Substituted by Sr2+. Biochemistry 2015, 54: 820-825. PMID: 25555204, DOI: 10.1021/bi5011706.Peer-Reviewed Original ResearchConceptsX-ray crystal structureCrystal structureQuantum mechanics/molecular mechanics calculationsQM/MM modelOxygen-Evolving ComplexMolecular mechanics calculationsPhotosystem IIWater oxidationMechanics calculationsComputational insightsReduced statesHeterocationsMM modelSubstitution resultsComplexesS statesStructureCationsBondsOxidationSr2Experimental dataW5WaterCalculations
2012
Bioinspired High-Potential Porphyrin Photoanodes
Moore G, Konezny S, Song H, Milot R, Blakemore J, Lee M, Batista V, Schmuttenmaer C, Crabtree R, Brudvig G. Bioinspired High-Potential Porphyrin Photoanodes. The Journal Of Physical Chemistry C 2012, 116: 4892-4902. DOI: 10.1021/jp210096m.Peer-Reviewed Original ResearchPorphyrin radical cationRadical cationPhotoelectrochemical cellsReduction potentialDye-sensitized solar cellsElectrochemical reduction potentialsMetal oxide surfacesRedox coupleAppropriate energeticsElectron mediatorOxidation powerSpectroscopic studiesPhotoelectrochemical measurementsSnO2 nanoparticlesBare anodeVisible regionTerahertz spectroscopic studyReaction centersCationsSolar cellsPhotoanodeAnodeNatural counterpartsConduction bandSensitizers