Victor Batista
John Gamble Kirkwood Professor of ChemistryCards
About
Research
Publications
2026
Quantum Chess as a Pedagogical Tool for Teaching Quantum Information Science in High Schools
Kaushik P, Vu N, Yeung C, Tadisina S, Boyle L, Venkatesh V, Zilberstein M, Sorak N, Subedi K, Cabral D, Allen B, Batista V, Hendrickson H. Quantum Chess as a Pedagogical Tool for Teaching Quantum Information Science in High Schools. Journal Of Chemical Education 2026 DOI: 10.1021/acs.jchemed.5c00836.Peer-Reviewed Original ResearchLevels of student engagementQuantum information scienceExperiential learning theoryGame-based approachStudent engagementSecondary studentsHigh schoolSecondary levelPerceived learningPedagogical toolTargeted instructionLearning theoryInstructional workshopsCollaborative activitiesConceptual explanationQuantum mechanical principlesQISEQuantum phenomenaQuantum superpositionQuantum conceptsEngagementQuantumWorkshopScienceInformation scienceSolving Constrained Optimization Problems Using Hybrid Qubit-Qumode Quantum Devices
Dutta R, Allen B, Xu C, Vu N, Liu K, Miao F, Wang B, Surana A, Wang C, Ding Y, Batista V. Solving Constrained Optimization Problems Using Hybrid Qubit-Qumode Quantum Devices. Journal Of Chemical Theory And Computation 2026, 22: 5073-5089. PMID: 42133621, DOI: 10.1021/acs.jctc.6c00230.Peer-Reviewed Original ResearchCircuit quantum electrodynamicsVariational quantum algorithmsQuantum approximate optimization algorithmQuantum devicesNear-term quantum hardwareFault-tolerant quantum computationMultireference electronic structure methodsPhoton-number measurementsVariational quantum eigensolverQuadratic unconstrained binary optimizationElectronic structure methodsApproximate optimization algorithmQuantum electrodynamicsState preparationQubit circuitsQuantum hardwareQuantum computationQuantum algorithmsQubitsStructure methodsOptimization problemQumodesMultireferenceAnsatzElectrodynamicsAdvancing Reproducibility and Open Data in Theoretical and Computational Chemistry
Amaro R, Batista V, Blumberger J, Choong Y, Corminboeuf C, Cournia Z, Cui Q, De Vivo M, Evangelista F, Gao Y, Ghosh D, He X, Isayev O, Khalid S, Kirchmair J, Kitchin J, Liu H, Naidoo K, Nguyen D, Alves A, Palermo G, Savoie B, Soares T, Tiwary P, Wei G, Zheng X, Zhu T, Merz K, Gagliardi L. Advancing Reproducibility and Open Data in Theoretical and Computational Chemistry. Journal Of Chemical Theory And Computation 2026, 22: 4199-4200. PMID: 42024259, DOI: 10.1021/acs.jctc.6c00733.Peer-Reviewed Original ResearchInsights on Covalent Attachment of a Re Bipyridyl Catalyst onto p‑Si(111) Using an Alkyl Linker for Photoelectrochemical CO2 Reduction
Lee B, Miller C, Freeze J, Prabhakar R, Chen G, Okuno S, Lampert J, Batista V, Kubiak C. Insights on Covalent Attachment of a Re Bipyridyl Catalyst onto p‑Si(111) Using an Alkyl Linker for Photoelectrochemical CO2 Reduction. Inorganic Chemistry 2026, 65: 9669-9679. PMID: 42013113, DOI: 10.1021/acs.inorgchem.6c01231.Peer-Reviewed Original ResearchRe–Cl bondsControlled-potential electrolysisFaradaic efficiencyCyclic voltammetryRe–ClActive siteDFT geometry optimizationsPhotoelectrochemical CO2 reductionSingle-electron reductionCatalytic current enhancementSi–C bondsSi surfaceOrganolithium routeHomogeneous analoguesRe complexesGeometry optimizationAlkyl linkerP-type Si(111CO2 reductionChain linkerKinetic barrierSi-CCO formationSelectivity shiftsBondsA Flexible Indolocarbazole Ligand Platform for Tunable Multinuclear Metal Complexes
Decavoli C, Jelušić J, Krajewski S, Batista V, Brudvig G. A Flexible Indolocarbazole Ligand Platform for Tunable Multinuclear Metal Complexes. Journal Of The Chinese Chemical Society 2026 DOI: 10.1002/jccs.70197.Peer-Reviewed Original ResearchMultinuclear metal complexesLigand platformMetal complexesMetal-metal separationWater oxidation catalystsCu-Cu separationMetal-metal distancesSolid-state assemblyDiiridium complexesDinuclear unitsDonor strengthDonor powerMolecular pocketsCopper coordinationEnzyme active siteOxide catalystsCatalytic activityCu-CuActive siteRotational freedomComputational studyOxidation limitSmall moleculesLigandSeparationAsymmetry Control in a Parametric Oscillator for the Quantum Simulation of Chemical Activation
de Albornoz A, Cortiñas R, Schäfer M, Frattini N, Allen B, Cabral D, Videla P, Khazaei P, Geva E, Batista V, Devoret M. Asymmetry Control in a Parametric Oscillator for the Quantum Simulation of Chemical Activation. PRX Quantum 2026, 7: 020309. DOI: 10.1103/71yp-fqns.Peer-Reviewed Original ResearchAsymmetric double-wellQuantum regimeQuantum simulationParametric oscillatorDouble-wellKerr parametric oscillatorJosephson junction circuitsDouble-well systemThird-order nonlinearityDissipative tunnelingTunneling resonancesTunneling rateJunction circuitQuantum mechanicsParametric processesReaction dynamicsWeak asymmetryEnergy levelsParameter spaceQuantumProton transfer reactionsReaction coordinateLow noiseTunnelAsymmetryElectrochemical Nitrate Reduction to Ammonia Driven by Catalytic Monovacancies in Single-Walled Carbon Nanotubes
Jelušić J, Harmon N, Menzel J, Yang S, Bertrand Q, Wang H, Brudvig G, Batista V. Electrochemical Nitrate Reduction to Ammonia Driven by Catalytic Monovacancies in Single-Walled Carbon Nanotubes. The Journal Of Physical Chemistry Letters 2026, 17: 3331-3337. PMID: 41792087, DOI: 10.1021/acs.jpclett.6c00219.Peer-Reviewed Original ResearchProton-coupled electron transferSingle-walled carbon nanotubesElectrochemical nitrate reduction to ammoniaProton-coupled electron transfer stepsDesign of efficient electrocatalystsNitrate-to-ammonia conversionNitrogen-containing speciesElectrochemical ammoniaSustainable catalysisElectrochemical reductionCarbon nanotubesEfficient electrocatalystsOxime intermediateElectron transferMild conditionsReaction mechanismNHReduction to ammoniaVacancy sitesActive siteOH reductionReduction proceedsNegative potentialsNitrate reduction to ammoniaMonovacancy defectsMechanism of Tyrosine-Driven Deprotonation in Photosystem II Revealed by Multiscale Simulations
Liu J, Yang K, Lampert J, Armstrong W, Brudvig G, Batista V. Mechanism of Tyrosine-Driven Deprotonation in Photosystem II Revealed by Multiscale Simulations. Journal Of The American Chemical Society 2026, 148: 9255-9267. PMID: 41730138, DOI: 10.1021/jacs.5c13000.Peer-Reviewed Original ResearchConceptsElectron paramagnetic resonanceProton transferOxygen-evolving complexTR-SFXMolecular dynamicsPhotothermal beam deflectionTime-resolved X-ray absorption spectroscopyTime-resolved serial femtosecond crystallographyLight-induced water oxidationHydrogen bond symmetryX-ray absorption spectroscopyHydrogen bond dynamicsElectron density shiftsIntermediate S-statesQuantum mechanics/molecular mechanicsHydrogen bond networkSerial femtosecond crystallographyWater ligandsWater oxidationHydrogen bondsElectron transferRedox eventsRedox transitionsDeprotonationFemtosecond crystallographyComputational Evolution of Anti-PD‑1 Antibodies Induces Structural Refolding for High-Affinity Interactions
Shi Y, Kim Y, Liu P, Wang J, Tang S, Batista V. Computational Evolution of Anti-PD‑1 Antibodies Induces Structural Refolding for High-Affinity Interactions. Biochemistry 2026, 65: 517-520. PMID: 41671420, DOI: 10.1021/acs.biochem.5c00574.Peer-Reviewed Original ResearchError-Mitigation Enabled Multicomponent Quantum Simulations beyond the Born–Oppenheimer Approximation
Cabral D, Allen B, Pavošević F, Hammes-Schiffer S, Díez-Valle P, Baker J, Saxena G, Kyaw T, Batista V. Error-Mitigation Enabled Multicomponent Quantum Simulations beyond the Born–Oppenheimer Approximation. Journal Of Chemical Theory And Computation 2026, 22: 1760-1769. PMID: 41665240, DOI: 10.1021/acs.jctc.5c01911.Peer-Reviewed Original ResearchBorn-Oppenheimer approximationQuantum simulationNuclear degreesBorn-OppenheimerComputed ground-state energiesNuclear degrees of freedomError mitigation protocolUnitary coupled clusterGround-state energyNuclear quantum effectsSuperconducting hardwarePositronium hydrideQuantum protonsJastrow ansatzQuantum effectsOrbital formalismQuantum hardwareDegrees of freedomChemical accuracyMolecular hydrogenMolecular systemsSimulations of molecular systemsAnsatzError mitigationQuantum