A DFT-based tensorial spin-phonon model for VOPc(OH)8 reproduces experimental T1 and T2 only after selecting a magnetic field and linewidth, and the mode-selective relaxation picture is the more robust result.
2019 Molecular spins for quantum computation
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Tensorial Spin-Phonon Relaxation Reveals Mode-Selective Relaxation Pathways in a Single-Molecule Magnet
A DFT-based tensorial spin-phonon model for VOPc(OH)8 reproduces experimental T1 and T2 only after selecting a magnetic field and linewidth, and the mode-selective relaxation picture is the more robust result.