2007
The MP/SOFT methodology for simulations of quantum dynamics: Model study of the photoisomerization of the retinyl chromophore in visual rhodopsin
Chen X, Batista V. The MP/SOFT methodology for simulations of quantum dynamics: Model study of the photoisomerization of the retinyl chromophore in visual rhodopsin. Journal Of Photochemistry And Photobiology A Chemistry 2007, 190: 274-282. DOI: 10.1016/j.jphotochem.2007.05.015.Peer-Reviewed Original ResearchNonadiabatic quantum dynamicsQuantum dynamicsNonadiabatic dynamicsMixed quantum-classical approachTime-dependent Schrödinger equationComplex quantum dynamicsQuantum-classical approachResonance Raman excitationMultichannel time-dependent Schrödinger equationExcited-state gradientsPotential energy surfaceRetinyl chromophoreNuclear wavepacketsRaman excitationPolyatomic systemsEnergy surfaceModel HamiltonianSchrödinger equationTrans photoisomerizationMultidimensional systems
2006
Matching-pursuit/split-operator-Fourier-transform simulations of excited-state nonadiabatic quantum dynamics in pyrazine
Chen X, Batista V. Matching-pursuit/split-operator-Fourier-transform simulations of excited-state nonadiabatic quantum dynamics in pyrazine. The Journal Of Chemical Physics 2006, 125: 124313. PMID: 17014180, DOI: 10.1063/1.2356477.Peer-Reviewed Original ResearchConceptsNonadiabatic quantum dynamicsQuantum dynamicsFull-dimensional potential energy surfaceGradient-based optimization methodsSecond-order accuracyTime evolution operatorCoherent-state expansionNonadiabatic reaction dynamicsPhotoabsorption cross sectionsPotential energy surfacePhotoabsorption spectroscopyOrder accuracyTrotter expansionWave packetsReaction dynamicsExact simulationOptimization methodSurvival amplitudeModel HamiltonianPolyatomic systemsEnergy surfaceMultidimensional systemsCross sectionsPropagation schemeBenchmark calculations
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
1998
Semiclassical molecular dynamics simulations of ultrafast photodissociation dynamics associated with the Chappuis band of ozone
Batista V, Miller W. Semiclassical molecular dynamics simulations of ultrafast photodissociation dynamics associated with the Chappuis band of ozone. The Journal Of Chemical Physics 1998, 108: 498-510. DOI: 10.1063/1.475413.Peer-Reviewed Original ResearchElectronic potential energy surfacesSemiclassical molecular dynamics simulationsUltrafast photodissociation dynamicsChappuis bandsSemiclassical initial value representation methodTime-dependent picturePotential energy surfaceUltrafast dynamicsPhotodissociation dynamicsSemiclassical resultsExcited statesNonadiabatic processesMolecular dynamics simulationsEnergy surfaceModel HamiltonianVisible lightGas phaseDynamical featuresDynamics simulationsRealistic reactionsOzoneBandPredissociationPhotodissociationPhotoexcitation
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