2024
Photoinduced Surface Oxidation of GaN Nanowires Facilitates Hydrogen Evolution
Menzel J, Dong W, Gruszecki E, Yang K, Mi Z, Batista V. Photoinduced Surface Oxidation of GaN Nanowires Facilitates Hydrogen Evolution. ACS Catalysis 2024, 14: 13314-13323. DOI: 10.1021/acscatal.4c00308.Peer-Reviewed Original ResearchHydrogen evolutionDensity functional theoryEffect of surface oxidationGaN NWsSurface oxidationPhotocatalytic hydrogen evolutionWater oxidation capabilityPhotoelectrochemical hydrogen evolutionLinear sweep voltammetrySolar energy storageCatalytic performanceGallium nitride nanowiresPhotocatalytic surfacesWater oxidationLight irradiationSweep voltammetryGallium oxynitrideFunctional theoryChronoamperometric measurementsElectronic structureValence band edge statesOxide surfaceAdsorbed hydroxideOxidation capabilityNitride nanowiresSimulating Chemistry on Bosonic Quantum Devices
Dutta R, Cabral D, Lyu N, Vu N, Wang Y, Allen B, Dan X, Cortiñas R, Khazaei P, Schäfer M, Albornoz A, Smart S, Nie S, Devoret M, Mazziotti D, Narang P, Wang C, Whitfield J, Wilson A, Hendrickson H, Lidar D, Pérez-Bernal F, Santos L, Kais S, Geva E, Batista V. Simulating Chemistry on Bosonic Quantum Devices. Journal Of Chemical Theory And Computation 2024, 20: 6426-6441. PMID: 39068594, DOI: 10.1021/acs.jctc.4c00544.Peer-Reviewed Original ResearchQuantum devicesQuantum two-level systemTwo-level systemMolecular vibronic spectraCalculations of electronic structureQuantum simulationBoson operatorsSystem HamiltonianQuantum computationVibronic spectraElectronic structureChemical dynamicsSolution-phaseReview recent progressGas-phaseChemical structureChemical problemsRecent progressCalculationsSimulate chemistryBosonsHamiltonianOscillationsDynamicsDevices
2018
Distinct Binding of Rhenium Catalysts on Nanostructured and Single-Crystalline TiO2 Surfaces Revealed by Two-Dimensional Sum Frequency Generation Spectroscopy
Vanselous H, Videla P, Batista V, Petersen P. Distinct Binding of Rhenium Catalysts on Nanostructured and Single-Crystalline TiO2 Surfaces Revealed by Two-Dimensional Sum Frequency Generation Spectroscopy. The Journal Of Physical Chemistry C 2018, 122: 26018-26031. DOI: 10.1021/acs.jpcc.8b08423.Peer-Reviewed Original ResearchTwo-dimensional sum frequency generation spectroscopySum frequency generation spectroscopyFrequency generation spectroscopyTiO2 surfaceGeneration spectroscopySingle-crystalline TiO2 surfacesCO2 reduction catalystsSelective catalytic performanceDifferent TiO2 surfacesVibrational relaxation pathwaysVibrational relaxation dynamicsAb initio simulationsComplex electronic structureMolecular catalystsCross-peak patternsReduction catalystSolvation environmentCatalytic performanceRhenium catalystsTiO2 electrodeCarbonyl modesCatalystInitio simulationsElectronic structureRelaxation pathwaysDopant-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
2017
Ultrafast photo-induced charge transfer of 1-naphthol and 2-naphthol to halocarbon solvents
Chaudhuri S, Rudshteyn B, Prémont-Schwarz M, Pines D, Pines E, Huppert D, Nibbering E, Batista V. Ultrafast photo-induced charge transfer of 1-naphthol and 2-naphthol to halocarbon solvents. Chemical Physics Letters 2017, 683: 49-56. DOI: 10.1016/j.cplett.2017.03.080.Peer-Reviewed Original ResearchHalocarbon solventsPhoto-induced charge transferFirst solvation shellQuantum chemistry computationsFemtosecond IR spectroscopyClose contact interactionsIR spectroscopyHalocarbon moleculesSolvation shellElectron transferChemistry computationsCharge transferFluorescence quenchingElectronic structureSolventDe-excitation mechanismNaphtholMoleculesTransferDecay rateQuenchingFaster decay rateInteractionShellStructure
1996
Nonadiabatic molecular dynamics simulation of photodissociation and geminate recombination of I2 liquid xenon
Batista V, Coker D. Nonadiabatic molecular dynamics simulation of photodissociation and geminate recombination of I2 liquid xenon. The Journal Of Chemical Physics 1996, 105: 4033-4054. DOI: 10.1063/1.472277.Peer-Reviewed Original ResearchGeminate recombinationLiquid xenonNonadiabatic molecular dynamics simulationsExcited-state electronic structureExcited B stateSpin-orbit couplingSolvent densityUltrafast spectroscopic studiesState electronic structureMolecular dynamics simulationsState predissociationDissociative channelsAvailable experimental dataHigh solvent densityElectronic statesB stateMicroscopic understandingMolecular dynamics methodSolvent collisionSpectroscopic studiesModel HamiltonianElectronic structureBond extensionPhase reactionDynamics simulations