2024
Benchmarking various nonadiabatic semiclassical mapping dynamics methods with tensor-train thermo-field dynamics
Liu Z, Lyu N, Hu Z, Zeng H, Batista V, Sun X. Benchmarking various nonadiabatic semiclassical mapping dynamics methods with tensor-train thermo-field dynamics. The Journal Of Chemical Physics 2024, 161: 024102. PMID: 38980091, DOI: 10.1063/5.0208708.Peer-Reviewed Original ResearchNonadiabatic dynamics methodsZero-point energy parameterOne-dimensional scattering modelLinear vibronic coupling modelEhrenfest mean-fieldSpin-boson modelThermo field dynamicsZero-temperature dynamicsAccurate quantum dynamics simulationsNumerically exact calculationsVibronic coupling modelFinite-temperature dynamicsZero-point energyDynamics methodStudy of electron transferNonadiabatic dynamicsQuasiclassical dynamicsNonadiabatic processesConical intersectionMean-fieldExact calculationsElectronic transitionsElectron transferCondensed phasePhotochemical reactions
2018
High-Energy Charge-Separated States by Reductive Electron Transfer Followed by Electron Shift in the Tetraphenylethylene–Aluminum(III) Porphyrin–Fullerene Triad
Zarrabi N, Agatemor C, Lim G, Matula A, Bayard B, Batista V, D’Souza F, Poddutoori P. High-Energy Charge-Separated States by Reductive Electron Transfer Followed by Electron Shift in the Tetraphenylethylene–Aluminum(III) Porphyrin–Fullerene Triad. The Journal Of Physical Chemistry C 2018, 123: 131-143. DOI: 10.1021/acs.jpcc.8b09500.Peer-Reviewed Original ResearchCharge-separated stateCharge separationTime-resolved spectroscopic techniquesReductive electron transferCharge separated statesExcited-state propertiesReference dyadsExcited singlet stateTetraphenylethylene unitsArtificial photosynthesisSupramolecular triadElectron transferSpectroscopic techniquesCovalent bondsPorphyrin planeTetraphenylethyleneElectron migrationPhotochemical reactionsChemical energyElectron shiftSinglet stateAlPorFullerenesPorphyrinsSeparation