High-throughput multireference ab initio calculations on 30k+ Dy complexes identify new pentagonal bipyramidal molecules with crystal field splittings exceeding 1600 cm^{-1}, doubling anisotropy over reference.
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Maximizing the magnetic anisotropy of Dy complexes by fine tuning organic ligands: A systematic multireference high-throughput exploration of over 30k molecules
High-throughput multireference ab initio calculations on 30k+ Dy complexes identify new pentagonal bipyramidal molecules with crystal field splittings exceeding 1600 cm^{-1}, doubling anisotropy over reference.