2019
Vibronic Effects in the Ultrafast Interfacial Electron Transfer of Perylene-Sensitized TiO2 Surfaces
Oliboni R, Yan H, Fan H, Abraham B, Avenoso J, Galoppini E, Batista V, Gundlach L, Rego L. Vibronic Effects in the Ultrafast Interfacial Electron Transfer of Perylene-Sensitized TiO2 Surfaces. The Journal Of Physical Chemistry C 2019, 123: 12599-12607. DOI: 10.1021/acs.jpcc.9b02106.Peer-Reviewed Original ResearchVibronic effectsAbsorption spectraNonadiabatic quantum dynamics simulationsOptical gap decreasesUltrafast transient absorption spectroscopyUltrafast interfacial electron transferQuantum dynamics simulationsEnergy modesTransient absorption spectroscopyTransient absorption spectraQuantum dynamicsBroadband spectroscopyElectron transferVelocity autocorrelation functionClassical trajectoriesExcited statesEnergy shiftGap decreasesWide-band limitS1 stateElectronic populationAbsorption spectroscopyInterfacial electron transferCondon approximationNonequilibrium modes
1999
Femtosecond photoelectron spectroscopy of the I2− anion: A semiclassical molecular dynamics simulation method
Batista V, Zanni M, Greenblatt B, Neumark D, Miller W. Femtosecond photoelectron spectroscopy of the I2− anion: A semiclassical molecular dynamics simulation method. The Journal Of Chemical Physics 1999, 110: 3736-3747. DOI: 10.1063/1.478263.Peer-Reviewed Original ResearchFemtosecond pump-probe photoelectron spectroscopySemiclassical molecular dynamics simulation methodPump-probe photoelectron spectroscopyFull quantum mechanical simulationsState photodissociation dynamicsElectronic transition dipole momentsPhotoelectron spectroscopyFemtosecond photoelectron spectroscopyQuantum mechanical simulationsNew semiclassical methodDelay time ΔtSemiclassical initial value representation methodTransition dipole momentsKinetic energy εPhotodissociation dynamicsPhotodetachment spectrumSemiclassical methodComputed spectraPulse fieldEnergy εCondon approximationDipole momentMechanical simulationsExcellent agreementMolecular dynamics simulation method