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Showing 2022 · cond-mat.mtrl-sciShow all
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cond-mat.mtrl-sci2022★ 14 cited
Ab initio Canonical Sampling based on Variational Inference
Alois Castellano, Francois Bottin, Johann Bouchet +2
Finite temperature calculations, based on ab initio molecular dynamics (AIMD) simulations, are a powerful tool able to predict material properties that cannot be deduced from groun…
cond-mat.mtrl-sci2022★ 39 cited
Atomistic Models of Amorphous Metal-Organic Frameworks
Nicolas Castel, François-Xavier Coudert
There is an increasing interest in the amorphous states of metal-organic frameworks (MOFs) and porous coordination polymers, which can be produced by pressure-induced amorphization…