2025
Nonadiabatic Dynamics with Constrained Nuclear-Electronic Orbital Theory
Liu Z, Chen Z, Yang Y. Nonadiabatic Dynamics with Constrained Nuclear-Electronic Orbital Theory. The Journal Of Physical Chemistry Letters 2025, 16: 6559-6569. PMID: 40532049, DOI: 10.1021/acs.jpclett.5c01020.Peer-Reviewed Original ResearchNuclear quantum effectsNonadiabatic dynamicsEhrenfest dynamicsQuantum effectsSurface hoppingEffective potential energy surfaceLow-momentum regimeNonadiabatic dynamics approachPotential energy surfaceDelocalization effectNuclear-electronicProton transfer dynamicsEnergy surfaceElectron transfer modelTransmission probabilityNonadiabaticityOrbital theoryTransfer dynamicsHoppingEhrenfestDynamicsCNEOProtonTransfer modelDynamic approach
2016
Hot Hole Hopping in a Polyoxotitanate Cluster Terminated with Catechol Electron Donors
Bao J, Gundlach L, Yu Z, Benedict J, Snoeberger R, Batista V, Coppens P, Piotrowiak P. Hot Hole Hopping in a Polyoxotitanate Cluster Terminated with Catechol Electron Donors. The Journal Of Physical Chemistry C 2016, 120: 20006-20015. DOI: 10.1021/acs.jpcc.6b06042.Peer-Reviewed Original ResearchPolyoxotitanate clustersQuantum dynamics simulationsIntramolecular vibrational relaxationHole hoppingUltrafast spectroscopyPolaronic excitonsWavepacket propagationInjected electronsPolaronic statesVibrational relaxationCharge transfer bandCharge-separated stateHot holesConduction bandMolecular orbitalsElectronsDepolarization measurementsCatechol ligandInorganic coreCatechol siteCatechol moietyHoppingHolesElectron donorTiO2 core
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