2024
Holographic 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 dockingCircuitSimulationEffective versus Floquet theory for the Kerr parametric oscillator
García-Mata I, Cortiñas R, Xiao X, Chávez-Carlos J, Batista V, Santos L, Wisniacki D. Effective versus Floquet theory for the Kerr parametric oscillator. Quantum 2024, 8: 1298. DOI: 10.22331/q-2024-03-25-1298.Peer-Reviewed Original ResearchState-of-the-art experimentsKerr parametric oscillatorCat statesFloquet statesEffective HamiltonianParametrized gatesQuantum technologiesKerr oscillatorsQuasi-energiesParametric oscillatorPerturbation expansionQuantum computationParameter regimesRelevant physicsFloquet theoryKerrFloquetTechnological interestPhysicsOscillationsHamiltonianQuantumStateLow-orderOriginal system
2015
Analysis of the Radiation-Damage-Free X‑ray Structure of Photosystem II in Light of EXAFS and QM/MM Data
Askerka M, Vinyard DJ, Wang J, Brudvig GW, Batista VS. Analysis of the Radiation-Damage-Free X‑ray Structure of Photosystem II in Light of EXAFS and QM/MM Data. Biochemistry 2015, 54: 1713-1716. PMID: 25710258, DOI: 10.1021/acs.biochem.5b00089.Peer-Reviewed Original ResearchConceptsPhotosystem II crystalsX-ray absorption fine structureExtended X-ray absorption fine structureAbsorption fine structurePhotosystem IIHigh-resolution structural modelS1 stateS0 stateOxygen-evolving complexRadiation damageX-ray diffraction studiesExtensive dark adaptationFine structureDiffraction studiesOxygen atomsManganese centersX-ray structureAtomsMM dataCrystalsStateEXAFSLightStructureResolution
2011
The O–H Stretching Mode of a Prototypical Photoacid as a Local Dielectric Probe
Prémont-Schwarz M, Xiao D, Batista V, Nibbering E. The O–H Stretching Mode of a Prototypical Photoacid as a Local Dielectric Probe. The Journal Of Physical Chemistry A 2011, 115: 10511-10516. PMID: 21851092, DOI: 10.1021/jp207642k.Peer-Reviewed Original ResearchDensity functional theoryFemtosecond mid-infrared spectroscopySolvatochromic effectH stretching modeB3LYP/TZVPVibrational frequency shiftsMid-infrared spectroscopyNuclear rearrangementsFrequency shiftPerturbative approachFunctional theoryDielectric responseStretching modeDielectric probeTZVP levelTheoretical modelPhotoacidSpectroscopyTZVPStateChromophoreTheoryProbeAgreementMode
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