2011
Amphiphilic Adsorption of Human Islet Amyloid Polypeptide Aggregates to Lipid/Aqueous Interfaces
Xiao D, Fu L, Liu J, Batista V, Yan E. Amphiphilic Adsorption of Human Islet Amyloid Polypeptide Aggregates to Lipid/Aqueous Interfaces. Journal Of Molecular Biology 2011, 421: 537-547. PMID: 22210153, PMCID: PMC3350761, DOI: 10.1016/j.jmb.2011.12.035.Peer-Reviewed Original ResearchConceptsLipid/aqueous interfaceAqueous interfaceΒ-sheet aggregatesAb initio quantum chemistry calculationsChiral sum frequency generation (SFG) spectroscopySum frequency generation spectroscopyQuantum chemistry calculationsFrequency generation spectroscopyHuman islet amyloid polypeptideHuman islet amyloid polypeptide aggregatesChemistry calculationsAmphiphilic propertiesGeneration spectroscopyΒ-sheetPolypeptide aggregatesIslet amyloid polypeptideΒ-strandsAggregatesAmyloid polypeptideAdsorbAdsorptionSpectroscopyAmyloid proteinInterfacePotential disruptive effects
2010
Study of Redox Species and Oxygen Vacancy Defects at TiO2−Electrolyte Interfaces
da Silva R, Rego L, Freire J, Rodriguez J, Laria D, Batista V. Study of Redox Species and Oxygen Vacancy Defects at TiO2−Electrolyte Interfaces. The Journal Of Physical Chemistry C 2010, 114: 19433-19442. DOI: 10.1021/jp107385e.Peer-Reviewed Original ResearchRedox speciesElectronic structure calculationsDye-sensitized solar cellsStructure calculationsDifferent redox speciesFree energy barrierMolecular dynamics simulationsPyridine additivesRecombination of photoelectronsSolvent dynamicsTiO2 surfaceElectronic propertiesDynamics simulationsOxygen vacanciesSolar cellsSurface defectsElectrolyteAdsorptionDeeper insightInterfaceCalculationsMolecular processesAdditivesPhotoelectronVacancies
2009
Deposition of an oxomanganese water oxidation catalyst on TiO 2 nanoparticles : computational modeling, assembly and characterization
Li G, Sproviero E, Snoeberger R, Iguchi N, Blakemore J, Crabtree R, Brudvig G, Batista V. Deposition of an oxomanganese water oxidation catalyst on TiO 2 nanoparticles : computational modeling, assembly and characterization. Energy & Environmental Science 2009, 2: 230-238. DOI: 10.1039/b818708h.Peer-Reviewed Original ResearchWater oxidation catalystsOxidation catalystTiO2 nanoparticlesUV-visible spectroscopyTiO 2 nanoparticlesMixed valence stateAmorphous TiO2 nanoparticlesWater ligandsElectrochemical studiesElectrochemical measurementsEPR spectroscopySurface complexesMimic photosynthesisDirect adsorptionSitu synthesisTiO2 surfaceSuccessful attachmentEPR dataNanoparticlesCatalystSolar cellsSpectroscopyComputational modelingAdsorptionEPR
2006
Density Functional Theory and DFT+U Study of Transition Metal Porphines Adsorbed on Au(111) Surfaces and Effects of Applied Electric Fields
Leung K, Rempe S, Schultz P, Sproviero E, Batista V, Chandross M, Medforth C. Density Functional Theory and DFT+U Study of Transition Metal Porphines Adsorbed on Au(111) Surfaces and Effects of Applied Electric Fields. Journal Of The American Chemical Society 2006, 128: 3659-3668. PMID: 16536538, DOI: 10.1021/ja056630o.Peer-Reviewed Original ResearchDensity functional theoryPorphine moleculeTransition metal ion complexesFunctional theoryMetal ion complexesLow-spin ground stateIon spin statesSpin-state orderingIon complexesGold substrateSubstituted porphyrinsDFT calculationsErnzerhof (PBE) exchange correlationCovalent bondingUseful general methodApplied Electric FieldPorphine macrocycleD electronsState orderingPerdew-BurkeAdsorptionMagnetic propertiesExchange correlationSpin statesMn d electrons