2014
Excited-State Intramolecular Hydrogen Transfer (ESIHT) of 1,8-Dihydroxy-9,10-anthraquinone (DHAQ) Characterized by Ultrafast Electronic and Vibrational Spectroscopy and Computational Modeling
Mohammed O, Xiao D, Batista V, Nibbering E. Excited-State Intramolecular Hydrogen Transfer (ESIHT) of 1,8-Dihydroxy-9,10-anthraquinone (DHAQ) Characterized by Ultrafast Electronic and Vibrational Spectroscopy and Computational Modeling. The Journal Of Physical Chemistry A 2014, 118: 3090-3099. PMID: 24684387, DOI: 10.1021/jp501612f.Peer-Reviewed Original ResearchElectronic excited statesExcited-state intramolecular hydrogen transferExcited statesElectronic excited-state dynamicsS1 electronic excited stateTriplet statePump-probe dataExcited state populationExcited-state dynamicsSinglet state decayPs time scaleVibrational energy redistributionGround state recoverySubnanosecond time scaleTime scalesVibrational spectroscopyExcited singlet states decayUltrafast electronicsFirst triplet stateUV/Population transferEquilibrium population dynamicsVibrational coolingState decayRelaxation dynamics
2011
Ultrafast Vibrational Frequency Shifts Induced by Electronic Excitations: Naphthols in Low Dielectric Media
Xiao D, Prémont-Schwarz M, Nibbering E, Batista V. Ultrafast Vibrational Frequency Shifts Induced by Electronic Excitations: Naphthols in Low Dielectric Media. The Journal Of Physical Chemistry A 2011, 116: 2775-2790. PMID: 22044113, DOI: 10.1021/jp208426v.Peer-Reviewed Original ResearchElectronic excitationFrequency shiftVibrational frequency shiftsMid-infrared pump-probe spectroscopyPerturbative treatmentPump-probe spectroscopyDielectric responseDensity functional theory levelB3LYP/TZVPVibrational motionSolvent-induced frequency shiftsDielectric mediumLow dielectric mediumTheoretical modelingSolvatochromic shiftsTheory levelExcitationNaphthol chromophoreNonpolar/Solvatochromic effectTime scalesTheoretical valuesPolar solventsShiftOH
2009
Interfacial Electron Transfer in TiO2 Surfaces Sensitized with Ru(II)−Polypyridine Complexes
Jakubikova E, Snoeberger R, Batista V, Martin R, Batista E. Interfacial Electron Transfer in TiO2 Surfaces Sensitized with Ru(II)−Polypyridine Complexes. The Journal Of Physical Chemistry A 2009, 113: 12532-12540. PMID: 19594155, DOI: 10.1021/jp903966n.Peer-Reviewed Original ResearchConceptsInterfacial electron transferElectronic excitationBidentate modeElectron transferDye-sensitized solar cellsElectronic statesConventional dye-sensitized solar cellsDensity functional theory calculationsVisible-light photoexcitationSolar cellsStable covalent bondsElectron transfer mechanismInterfacial electron-transfer mechanismVisible light excitationFunctional theory calculationsQuantum dynamics simulationsExcited electronic statesPolypyridine complexesPhosphonate linkersAdsorbate moleculesCovalent bondsIET efficiencyTiO2 surfaceTime scalesTheory calculations