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P. L. Rodríguez-Kessler

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Preprint Sep 2026

Structural prediction of B$_{18}$Y$_{2}$ cluster: A Machine-Learning-Assisted Basin-Hopping Study

The structural and optical properties of the doubly yttrium-doped boron cluster B$_{18}$Y$_2$ have been systematically investigated using density functional theory calculations. The lowest-energy structure was identified through extensive basin-hopping searches accelerated by a pre-trained MACE machine-learning potenti...

P. L. Rodríguez-Kessler · 0 citations

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