2022
Ultrafast Charge Relocation Dynamics in Enol–Keto Tautomerization Monitored with a Local Soft-X-ray Probe
Soley M, Videla P, Nibbering E, Batista V. Ultrafast Charge Relocation Dynamics in Enol–Keto Tautomerization Monitored with a Local Soft-X-ray Probe. The Journal Of Physical Chemistry Letters 2022, 13: 8254-8263. PMID: 36018775, PMCID: PMC9465716, DOI: 10.1021/acs.jpclett.2c02037.Peer-Reviewed Original ResearchConceptsSoft X-ray probeSoft X-ray spectroscopyFull quantum treatmentPump-probe spectroscopyUltrafast time scaleQuantum treatmentHydrogen fuel cellsNuclear dynamicsElectronic excitationEnol-keto tautomerizationPCET mechanismOxygen reductionInterplay of protonsFrontier orbitalsWater splittingCharge relocationElectron transferElectronic structure rearrangementLocal excitationTautomerization reactionImportant reactionsFuel cellsElementary stepsChemical reactionsH atoms
2005
Model study of coherent quantum dynamics of hole states in functionalized semiconductor nanostructures
Rego L, Abuabara S, Batista V. Model study of coherent quantum dynamics of hole states in functionalized semiconductor nanostructures. The Journal Of Chemical Physics 2005, 122: 154709. PMID: 15945658, DOI: 10.1063/1.1873712.Peer-Reviewed Original ResearchSemiconductor band gapHole statesBand gapMixed quantum-classical methodDensity functional theory molecular dynamics simulationsCoherent quantum dynamicsInterfacial electron transferTheory molecular dynamics simulationsQuantum-classical methodProcess of photoexcitationHundreds of picosecondsElectron-hole pair separationQuantum dynamicsElectronic coherenceNuclear dynamicsSemiconductor nanostructuresInterband statesIntrinsic decoherenceElectronic statesRelaxation dynamicsHole tunnelingExperimental interestVacuum conditionsMolecular adsorbatesElectron transfer