2018
Dopant-Dependent SFG Response of Rhenium CO2 Reduction Catalysts Chemisorbed on SrTiO3 (100) Single Crystals
Ge A, Videla P, Rudshteyn B, Liu Q, Batista V, Lian T. Dopant-Dependent SFG Response of Rhenium CO2 Reduction Catalysts Chemisorbed on SrTiO3 (100) Single Crystals. The Journal Of Physical Chemistry C 2018, 122: 13944-13952. DOI: 10.1021/acs.jpcc.8b01123.Peer-Reviewed Original ResearchDensity functional theorySFG responseVibrational sum frequency generation spectroscopySum frequency generation spectroscopyCO2 reduction catalystsFrequency generation spectroscopySrTiO3 single crystalsSTO surfaceReduction catalystDFT calculationsSFG resultsGeneration spectroscopySingle crystalsMolecular probesElectronic structureFunctional theoryCl atomsMetallic natureConduction bandSubstrateSurfaceCrystalsCatalystSpectroscopyFac
2011
S1-State Model of the O2-Evolving Complex of Photosystem II
Luber S, Rivalta I, Umena Y, Kawakami K, Shen JR, Kamiya N, Brudvig GW, Batista VS. S1-State Model of the O2-Evolving Complex of Photosystem II. Biochemistry 2011, 50: 6308-6311. PMID: 21678908, PMCID: PMC3139771, DOI: 10.1021/bi200681q.Peer-Reviewed Original ResearchConceptsHigh-resolution spectroscopic dataQuantum mechanics/molecular mechanics modelsExtended X-ray absorption fine structure (EXAFS) dataX-ray absorption fine structure dataFine structure dataPhotosystem IIX-ray diffraction modelOxygen-evolving complexDiffraction modelSingle crystalsMn clusterXRD modelMolecular mechanics modelIntermetallic distanceManganese centersSpectroscopic dataOxidation stateWater splittingCarboxylate moietyCatalytic cycleStructure dataLikely correspondsComplexesSplittingCrystals
2008
A Model of the Oxygen-Evolving Center of Photosystem II Predicted by Structural Refinement Based on EXAFS Simulations
Sproviero EM, Gascón JA, McEvoy JP, Brudvig GW, Batista VS. A Model of the Oxygen-Evolving Center of Photosystem II Predicted by Structural Refinement Based on EXAFS Simulations. Journal Of The American Chemical Society 2008, 130: 6728-6730. PMID: 18457397, PMCID: PMC2678715, DOI: 10.1021/ja801979n.Peer-Reviewed Original ResearchConceptsOxygen-evolving complexSpectroscopic dataPhotosystem IIOxygen-Evolving CenterIntermediate oxidation statesHigh-resolution spectroscopic dataOxidation stateCatalytic cycleMetal clustersEXAFS simulationsPolarized EXAFSXRD modelStructural refinementEXAFSComputational structural modelsSingle crystalsStructural modelDanglerAmino acidsIonsComplexesCrystalsMnAcidStructure