2011
Kepler Predictor–Corrector Algorithm: Scattering Dynamics with One-Over-R Singular Potentials
Markmann A, Graziani F, Batista V. Kepler Predictor–Corrector Algorithm: Scattering Dynamics with One-Over-R Singular Potentials. Journal Of Chemical Theory And Computation 2011, 8: 24-35. PMID: 26592868, DOI: 10.1021/ct200452h.Peer-Reviewed Original ResearchFull quantum dynamics calculationsQuantum dynamics calculationsInterstellar gas dynamicsTwo-body collisionsSemiclassical dynamics simulationTime-reversal symmetricTime-dependent pictureScattering dynamicsClassical simulationsScattering processR potentialClose encountersDynamics simulationsDynamics calculationsExcellent agreementCelestial mechanicsGas dynamicsKepler problemStandard numerical techniquesSingular potentialsParticlesPseudopotentialsCollisionsDynamicsSimulations
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