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• W2525725400 abstract "Vibrational energy transfer driven by anharmonicity is the major mechanism of energy dissipation in polyatomic molecules and in molecules embedded in condensed phase environment. Energy transfer pathways are sensitive to the particular intra-molecular structure as well as to specific interactions between the molecule and its environment, and their identification is a challenging many-body problem. This work introduces a theoretical approach which enables to identify the dominant pathways for specified initial excitations, by screening the different possible relaxation channels. For each channel, the many-body Hamiltonian is mapped onto a respective all-vibrational Spin-Boson Hamiltonian, expressed in terms of the harmonic frequencies and the anharmonic coupling parameters obtained from the electronic structure of the molecule in its environment. A focus is given on the formulation of the relaxation rates when different limits of perturbation theory apply. In these cases the proposed Spin-Boson Screening approach becomes especially powerful." @default.
• W2525725400 created "2016-10-07" @default.
• W2525725400 creator A5013212008 @default.
• W2525725400 creator A5026462320 @default.
• W2525725400 date "2017-01-01" @default.
• W2525725400 modified "2023-09-25" @default.
• W2525725400 title "A Spin-Boson Screening approach for unraveling dominant vibrational energy transfer pathways in molecular materials" @default.
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• W2525725400 doi "https://doi.org/10.1016/j.chemphys.2016.09.034" @default.
• W2525725400 hasPublicationYear "2017" @default.
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