2009
Quantum Dynamics of the Excited‐State Intramolecular Proton Transfer in 2‐(2′‐Hydroxyphenyl)benzothiazole
Kim J, Wu Y, Brédas J, Batista V. Quantum Dynamics of the Excited‐State Intramolecular Proton Transfer in 2‐(2′‐Hydroxyphenyl)benzothiazole. Israel Journal Of Chemistry 2009, 49: 187-197. DOI: 10.1560/ijc.49.2.187.Peer-Reviewed Original ResearchReaction dynamicsExcited state intramolecular proton transfer (ESIPT) dynamicsExcited state potential energy surfacesExcited-state reaction dynamicsReaction surface HamiltonianExcited-state intramolecular proton transferUltrafast reaction dynamicsCoherent-state expansionProton transfer dynamicsPotential energy surfaceIntramolecular proton transferQuantum dynamicsTime evolution operatorSurface HamiltonianWave packetsSurvival amplitudeTrotter expansionPolyatomic systemsEnergy surfacePropagation methodProton transferTautomerization reactionExperimental dataFourier transform methodPropagation scheme
2006
Matching-pursuit split-operator Fourier-transform simulations of excited-state intramolecular proton transfer in 2-(2′-hydroxyphenyl)-oxazole
Wu Y, Batista V. Matching-pursuit split-operator Fourier-transform simulations of excited-state intramolecular proton transfer in 2-(2′-hydroxyphenyl)-oxazole. The Journal Of Chemical Physics 2006, 124: 224305. PMID: 16784272, DOI: 10.1063/1.2202847.Peer-Reviewed Original ResearchExcited state intramolecular proton transfer (ESIPT) dynamicsExcited state potential energy surfacesReaction surface HamiltonianExcited-state intramolecular proton transferComplex quantum dynamicsUltrafast reaction dynamicsCoherent-state expansionProton transfer dynamicsPhotoabsorption cross sectionsSemiclassical initial value representation methodPotential energy surfaceIntramolecular proton transferQuantum dynamicsTime evolution operatorSemiclassical simulationsSurface HamiltonianSemiclassical approachWave packetsReaction dynamicsSurvival amplitudeTrotter expansionPolyatomic systemsEnergy surfaceCross sectionsCorresponding calculations
2002
Coherent Control in the Presence of Intrinsic Decoherence: Proton Transfer in Large Molecular Systems
Batista V, Brumer P. Coherent Control in the Presence of Intrinsic Decoherence: Proton Transfer in Large Molecular Systems. Physical Review Letters 2002, 89: 143201. PMID: 12366043, DOI: 10.1103/physrevlett.89.143201.Peer-Reviewed Original ResearchCoherent controlExcited-state proton transfer dynamicsCoherent control scenarioProton transfer dynamicsDecoherence phenomenaDecoherence measuresSemiclassical approachIntrinsic decoherenceLarge molecular systemsExperimental interestTransfer dynamicsMolecular systemsProton transferTautomerization reactionDecoherenceLarge moleculesPhotoexcitationProton-Transfer Dynamics in the Activation of Cytochrome P450eryF
Guallar V, Harris D, Batista V, Miller W. Proton-Transfer Dynamics in the Activation of Cytochrome P450eryF. Journal Of The American Chemical Society 2002, 124: 1430-1437. PMID: 11841312, DOI: 10.1021/ja016474v.Peer-Reviewed Original ResearchConceptsProton transfer eventsProton transfer dynamicsCytochrome P450eryFQuantum chemistry calculationsHydrogen bond networkMechanism of oxidationUltrafast proton transferMolecular dynamics simulationsProton transfer energy profileChemistry calculationsDistal oxygenOxyferrous stateBond networkProton transferEnergy profilesDynamics simulationsHeme groupEnzymatic efficacyP450eryFEnzymatic activationOxidationOxygen speciesReactionOxygenCytochrome P450
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