2020
Efficient Multiphoton Sampling of Molecular Vibronic Spectra on a Superconducting Bosonic Processor
Wang C, Curtis J, Lester B, Zhang Y, Gao Y, Freeze J, Batista V, Vaccaro P, Chuang I, Frunzio L, Jiang L, Girvin S, Schoelkopf R. Efficient Multiphoton Sampling of Molecular Vibronic Spectra on a Superconducting Bosonic Processor. Physical Review X 2020, 10: 021060. DOI: 10.1103/physrevx.10.021060.Peer-Reviewed Original ResearchMolecular vibronic spectraMultiphoton quantum statesVibronic spectraLinear optical systemsVibrational excited statesOptical photonsKerr interactionPhoton numberQuantum statesSuperconducting architecturesQuantum systemsOptical systemExcited statesQuantum machineBosonic systemsSuperconducting devicesGaussian operationsPhotoelectron processesInput statesMolecular ensemblesBosonic structurePhotonsPromising platformSpectraEfficient preparation
2017
Inferring Protonation States of Hydroxamate Adsorbates on TiO2 Surfaces
Rudshteyn B, Negre C, Oliboni R, Monti A, Chen J, Crabtree R, Rego L, Batista V. Inferring Protonation States of Hydroxamate Adsorbates on TiO2 Surfaces. The Journal Of Physical Chemistry C 2017, 121: 11985-11990. DOI: 10.1021/acs.jpcc.7b01272.Peer-Reviewed Original ResearchDensity functional theoryRed-shifted spectraSimulation of UVAbsorption measurementsBinding calculationsMolecular adsorbatesBinding HamiltonianFunctional theoryProtonation stateChanges of pKMain adsorption modeExperimental measurementsSemiconductor electrode surfaceSpectraAdsorbatesUVTiO2 surfaceSpectroscopic methodsTiO2 anataseMeasurements
2016
Heterogenized Iridium Water-Oxidation Catalyst from a Silatrane Precursor
Materna K, Rudshteyn B, Brennan B, Kane M, Bloomfield A, Huang D, Shopov D, Batista V, Crabtree R, Brudvig G. Heterogenized Iridium Water-Oxidation Catalyst from a Silatrane Precursor. ACS Catalysis 2016, 6: 5371-5377. DOI: 10.1021/acscatal.6b01101.Peer-Reviewed Original ResearchIridium Water Oxidation CatalystsMetal oxide semiconductor surfacesWater oxidation catalystsExperimental IR spectraOxide semiconductor surfaceWater oxidationHeterogenized catalystTurnover frequencyIR spectraSilatrane precursorCovalent attachmentFunctional groupsTurnover numberM KNO3CatalystSemiconductor surfacesPrecatalystOverpotentialCatalysisComputational modelingOxidationPrecursorsKNO3SpectraSurface
2000
Nonadiabatic photodissociation dynamics of ICN in the à continuum: A semiclassical initial value representation study
Coronado E, Batista V, Miller W. Nonadiabatic photodissociation dynamics of ICN in the à continuum: A semiclassical initial value representation study. The Journal Of Chemical Physics 2000, 112: 5566-5575. DOI: 10.1063/1.481130.Peer-Reviewed Original ResearchFull quantum mechanical calculationsNonadiabatic photodissociation dynamicsPhotodissociation dynamicsMechanical calculationsQuantum mechanical calculationsSemiclassical initial value representation methodSemiclassical resultsNonadiabatic processesRotational distributionsSemiclassical techniquesAbsorption spectraModel HamiltonianExcellent agreementHamiltonianExperimental dataCalculationsContinuumDynamicsSpectraDirect comparisonQuantizationAgreementICN
1999
Femtosecond photoelectron spectroscopy of the I2− anion: Characterization of the Ã′ 2Πg,1/2 excited state
Zanni M, Batista V, Greenblatt B, Miller W, Neumark D. Femtosecond photoelectron spectroscopy of the I2− anion: Characterization of the Ã′ 2Πg,1/2 excited state. The Journal Of Chemical Physics 1999, 110: 3748-3755. DOI: 10.1063/1.478264.Peer-Reviewed Original ResearchFemtosecond photoelectron spectroscopyEquilibrium bond lengthPhotoelectron spectroscopyBond lengthsWell depthPotential energy curvesUpper state potentialRepulsive potential wallExcited statesEnergy curvesState potentialPotential wallSemiempirical resultsSpectroscopyMorse potentialAnionsAttractive portionStateSpectraPotential