Reversible Visible-Light Photooxidation of an Oxomanganese Water-Oxidation Catalyst Covalently Anchored to TiO2 Nanoparticles
Li G, Sproviero EM, McNamara WR, Snoeberger RC, Crabtree RH, Brudvig GW, Batista VS. Reversible Visible-Light Photooxidation of an Oxomanganese Water-Oxidation Catalyst Covalently Anchored to TiO2 Nanoparticles. The Journal Of Physical Chemistry B 2009, 114: 14214-14222. PMID: 19924873, DOI: 10.1021/jp908925z.Peer-Reviewed Original ResearchPolynuclear transition metal complexesWater oxidation catalystsTransition metal complexesArtificial photosynthetic assembliesVisible-light photoexcitationInterfacial electron transferOxidation chemistryPhotosynthetic assembliesWater oxidationHomogeneous catalystsElectron transferEPR spectroscopyCharge separationManganese compoundsAmide bondCovalent attachmentVisible lightTiO2 nanoparticlesPhotocatalytic devicesNanoparticlesElectron scavengerInexpensive materialsElectron acceptorOxidative conditionsStructural propertiesThe MoD-QM/MM methodology for structural refinement of photosystem II and other biological macromolecules
Sproviero EM, Newcomer MB, Gascón JA, Batista ER, Brudvig GW, Batista VS. The MoD-QM/MM methodology for structural refinement of photosystem II and other biological macromolecules. Photosynthesis Research 2009, 102: 455-470. PMID: 19633920, PMCID: PMC2954272, DOI: 10.1007/s11120-009-9467-6.Peer-Reviewed Original ResearchConceptsElectrostatic interactionsMM methodQuantum mechanics/molecular mechanics (QM/MM) hybrid methodsForce fieldQM/MM hybrid methodsQM/MM methodologyQM/MM methodsMolecular mechanics force fieldQuantum chemistry techniquesMM force fieldsStructural refinementPhotosystem IIChemistry techniquesStructure/function relationsCharge transferQM layerMolecular fragmentsChemical modificationBiological macromoleculesSteric hindranceComputational protocolSpectroscopic dataMolecular domainsStructural propertiesHigh-resolution spectroscopic data