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
2000
Semiclassical molecular dynamics simulations of intramolecular proton transfer in photoexcited 2-(2′-hydroxyphenyl)–oxazole
Guallar V, Batista V, Miller W. Semiclassical molecular dynamics simulations of intramolecular proton transfer in photoexcited 2-(2′-hydroxyphenyl)–oxazole. The Journal Of Chemical Physics 2000, 113: 9510-9522. DOI: 10.1063/1.1321049.Peer-Reviewed Original ResearchPotential energy surfaceExcited state potential energy surfacesFull-dimensional potential energy surfaceEnergy surfaceFull quantum mechanical calculationsSemiclassical molecular dynamics simulationsState potential energy surfaceProton transferVibrational energy redistributionProton transfer dynamicsQuantum mechanical calculationsSemiclassical initial value representation methodIntramolecular proton transferPlane vibrational modesSemiclassical resultsMolecular dynamics simulationsEnergy redistributionMechanical calculationsQuantum chemistryTransfer dynamicsCIS levelTautomerization reactionVibrational modesIsotopic substitutionDynamics simulations