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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
Lion Frangoulis, Lorenzo A. Mariano. Vu Ha Anh Nguyen, Zahra Khatibi +1
The design of the coordination environment of magnetic ions is key to achieving properties such as large magnetic anisotropy and slow magnetic relaxation, but a systematic explorat…
Efficient training of generative models from multireference simulations and its application to the design of Dy complexes with large magnetic anisotropy
Zahra Khatibi, Lorenzo A. Mariano, Lion Frangoulis +1
Generative machine learning models can potentially provide direct access to novel and relevant portions of the full chemical space, overcoming the cost of systematic sampling. Howe…
Generating new coordination compounds via multireference simulations, genetic algorithms and machine learning: the case of Co(II) molecular magnets
Lion Frangoulis, Zahra Khatibi, Lorenzo A. Mariano +1
The design of coordination compounds with target properties often requires years of continuous feedback loop between theory, simulations and experiments. In the case of magnetic mo…