2017
Interfacial Structure and Electric Field Probed by in Situ Electrochemical Vibrational Stark Effect Spectroscopy and Computational Modeling
Ge A, Videla P, Lee G, Rudshteyn B, Song J, Kubiak C, Batista V, Lian T. Interfacial Structure and Electric Field Probed by in Situ Electrochemical Vibrational Stark Effect Spectroscopy and Computational Modeling. The Journal Of Physical Chemistry C 2017, 121: 18674-18682. DOI: 10.1021/acs.jpcc.7b05563.Peer-Reviewed Original ResearchSelf-assembled monolayersElectrolyte interfaceMolecular dynamics simulationsHelmholtz layerElectrochemical double-layer structureVibrational Stark effect spectroscopyElectrode/electrolyte interfaceVibrational sum frequency generation spectroscopySum frequency generation spectroscopyDensity functional theory calculationsDynamics simulationsAqueous electrolyte interfaceDirect spectroscopic methodFrequency generation spectroscopyStark tuning rateInterfacial structureFunctional theory calculationsStark effect spectroscopySolar energy conversionInterfacial electric fieldDetailed molecular levelElectrochemical interfaceModel complexesDouble-layer structureElectrolyte penetration
2007
QM/MM computational studies of substrate water binding to the oxygen-evolving centre of photosystem II
Sproviero EM, Shinopoulos K, Gascn J, McEvoy JP, Brudvig GW, Batista VS. QM/MM computational studies of substrate water binding to the oxygen-evolving centre of photosystem II. Philosophical Transactions Of The Royal Society B Biological Sciences 2007, 363: 1149-1156. PMID: 17971333, PMCID: PMC2614095, DOI: 10.1098/rstb.2007.2210.Peer-Reviewed Original ResearchConceptsOxygen-evolving centerWater moleculesSubstrate waterElectrostatic potential atomic chargesQM/MM computational studiesPhotosystem IIComputational studyX-ray crystal structureCharge transfer interactionFormal oxidation stateCyanobacterium Thermosynechococcus elongatusDioxygen formationMetal centerModel complexesOxidation stateWater exchange rateAtomic chargesMetal clustersSubstrate moleculesMn ionsCrystal structureEnergy barrierThermosynechococcus elongatusManganese ionsWater binding