Victor Batista
John Gamble Kirkwood Professor of ChemistryCards
About
Research
Publications
2024
Simulating Cavity-Modified Electron Transfer Dynamics on NISQ Computers
Lyu N, Khazaei P, Geva E, Batista V. Simulating Cavity-Modified Electron Transfer Dynamics on NISQ Computers. The Journal Of Physical Chemistry Letters 2024, 15: 9535-9542. PMID: 39264851, DOI: 10.1021/acs.jpclett.4c02220.Peer-Reviewed Original ResearchElectron transfer dynamicsElectron transfer rateTransfer dynamicsIntramolecular electron transfer reactionElectron transfer reactionsNISQ computersCavity frequencyMolecular triadMolecular systemsTransfer reactionsQuantum (NISQ) computersNoisy Intermediate-Scale Quantum (NISQ) computersThermo field dynamicsIncreasing coupling strengthTetrahydrofuranTransfer rateCoupling strengthQuantum computationQuantum mechanicsEffect of couplingElectronNISQRate processesOscillatory dynamicsReactionSite-specific template generative approach for retrosynthetic planning
Shee Y, Li H, Zhang P, Nikolic A, Lu W, Kelly H, Manee V, Sreekumar S, Buono F, Song J, Newhouse T, Batista V. Site-specific template generative approach for retrosynthetic planning. Nature Communications 2024, 15: 7818. PMID: 39251606, PMCID: PMC11385523, DOI: 10.1038/s41467-024-52048-4.Peer-Reviewed Original ResearchComplexity of chemical spaceRetrosynthetic planningGenerative machine learning methodsChemical spaceTarget compoundsChemical transformationsChemical synthesisReaction templatesSynthetic pathwaySmall moleculesGenerative machine learningMoleculesReactionMachine learning methodsSynthesisUser selectionSynthonsLearning methodsMachine learningGeneration approachReactantsRetrosynthesisInterconversionCompoundsBeyond the “spine of hydration”: Chiral SFG spectroscopy detects DNA first hydration shell and base pair structures
Perets E, Konstantinovsky D, Santiago T, Videla P, Tremblay M, Velarde L, Batista V, Hammes-Schiffer S, Yan E. Beyond the “spine of hydration”: Chiral SFG spectroscopy detects DNA first hydration shell and base pair structures. The Journal Of Chemical Physics 2024, 161: 095104. PMID: 39230381, PMCID: PMC11377083, DOI: 10.1063/5.0220479.Peer-Reviewed Original ResearchConceptsChiral SFG spectraProbe water moleculeWater moleculesChiral SFG spectroscopyHydration shellSFG spectraMinor grooveSFG spectroscopyHydration shell water moleculesWater structureO-H stretching of waterSum frequency generation spectroscopyShell water moleculesPhosphate backboneN-H stretchingO-H stretchingDNA base pairsDNA minor grooveSpine of hydrationSpectra of DNAN-HVibrational spectroscopyO-HSFG responseSFG signalSimilarity Metrics for Subcellular Analysis of FRET Microscopy Videos
Burke M, Batista V, Davis C. Similarity Metrics for Subcellular Analysis of FRET Microscopy Videos. The Journal Of Physical Chemistry B 2024, 128: 8344-8354. PMID: 39186078, DOI: 10.1021/acs.jpcb.4c02859.Peer-Reviewed Original ResearchForster resonance energy transferProtein-RNA interactionsHigh-resolution microscopySubcellular localizationResonance energy transferSpecialized compartmentsSubcellular analysisMicroscopy dataCellsMolecular populationsCompartmentHigh-resolution microscopy dataMolecular environmentMicroscopy videosDynamic heterogeneityA synergetic cocatalyst for conversion of carbon dioxide, sunlight, and water into methanol
Ye Z, Yang K, Zhang B, Navid I, Shen Y, Xiao Y, Pofelski A, Botton G, Ma T, Mondal S, Norris T, Batista V, Mi Z. A synergetic cocatalyst for conversion of carbon dioxide, sunlight, and water into methanol. Proceedings Of The National Academy Of Sciences Of The United States Of America 2024, 121: e2408183121. PMID: 39172778, PMCID: PMC11363284, DOI: 10.1073/pnas.2408183121.Peer-Reviewed Original ResearchConversion of CO<sub>2</sub>Proton-coupled electron transfer pathwayConversion of carbon dioxideSynthesis of methanolTransfer of protonsElectron transfer pathwayVectorial transfer of protonsPhotocatalytic architecturesCore-shell nanoparticlesCore-shell interfaceCatalytic materialsProton reductionHydrogen spilloverProduct selectivityHydrogen atomsTransfer pathwayCore-shellAqueous solutionOxide shellHydrogenVectorial transferMethanolWireless systemsProtonSemiconducting nanowiresPhotoinduced 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 chemistryBosonsHamiltonianOscillationsDynamicsDevicesModeling Electrochemical Vacancy Regeneration in Single-Walled Carbon Nanotubes
Jelušić J, Menzel J, Bertrand Q, Crabtree R, Wang H, Brudvig G, Batista V. Modeling Electrochemical Vacancy Regeneration in Single-Walled Carbon Nanotubes. The Journal Of Physical Chemistry Letters 2024, 15: 7788-7792. PMID: 39048317, DOI: 10.1021/acs.jpclett.4c01293.Peer-Reviewed Original ResearchProton-coupled electron transferDensity functional theorySingle-walled carbon nanotubesC-H bondsQuantum mechanics/molecular mechanicsDiverse catalytic reactionsCarbene characterCarbon nanotubesC-HAdjacent carbonWater dissociationElectron transferCatalytic reactionsCatalytic intermediatesFunctional theoryHydrogen atomsKetone groupForce-fieldCarbon atomsHydroxyl groupsElectrochemical regenerationZigzag single-walled carbon nanotubesElectrochemical potentialKetonesVacancy defectsBenchmarking various nonadiabatic semiclassical mapping dynamics methods with tensor-train thermo-field dynamics
Liu Z, Lyu N, Hu Z, Zeng H, Batista V, Sun X. Benchmarking various nonadiabatic semiclassical mapping dynamics methods with tensor-train thermo-field dynamics. The Journal Of Chemical Physics 2024, 161: 024102. PMID: 38980091, DOI: 10.1063/5.0208708.Peer-Reviewed Original ResearchNonadiabatic dynamics methodsZero-point energy parameterOne-dimensional scattering modelLinear vibronic coupling modelEhrenfest mean-fieldSpin-boson modelThermo field dynamicsZero-temperature dynamicsAccurate quantum dynamics simulationsNumerically exact calculationsVibronic coupling modelFinite-temperature dynamicsZero-point energyDynamics methodStudy of electron transferNonadiabatic dynamicsQuasiclassical dynamicsNonadiabatic processesConical intersectionMean-fieldExact calculationsElectronic transitionsElectron transferCondensed phasePhotochemical reactionsHolographic Gaussian Boson Sampling with Matrix Product States on 3D cQED Processors
Lyu N, Bergold P, Soley M, Wang C, Batista V. Holographic Gaussian Boson Sampling with Matrix Product States on 3D cQED Processors. Journal Of Chemical Theory And Computation 2024, 20: 6402-6413. PMID: 38968605, DOI: 10.1021/acs.jctc.4c00384.Peer-Reviewed Original ResearchGaussian boson samplingCircuit quantum electrodynamicsBoson samplingMatrix product state representationQubit-based quantum computersCircuit quantum electrodynamics devicesMatrix product statesFock statesQuantum electrodynamicsHolographic approachQuantum circuitsQuantum computationProduct statesState representationTruncated expansionElectrodynamicsSimulation of molecular dockingState vectorModeStateSulfonamide ligandsMolecular dockingCircuitSimulation