Enhancing ReaxFF for molecular dynamics simulations of lithium-ion batteries: an interactive reparameterization protocol

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Authors: Paolo De Angelis, Roberta Cappabianca, Matteo Fasano, Pietro Asinari, Eliodoro Chiavazzo

Journal title: Scientific Reports

Journal number: 14

Journal publisher: Nature Publishing Group

Published year: 2024

Published pages: 978

DOI identifier: 10.1038/s41598-023-50978-5

ISSN: 2045-2322