most citedUpscaling from ab initio atomistic simulations to electrode scale: The case of manganese hexacyanoferrate, a cathode material for Na-ion batteries

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cond-mat.mtrl-sci2026★ 1 cited

Upscaling from ab initio atomistic simulations to electrode scale: The case of manganese hexacyanoferrate, a cathode material for Na-ion batteries

Yuan-Chi Yang, Eric Woillez, Quentin Jacquet +1

We present a generalizable scale-bridging computational framework that enables predictive modeling of insertion-type electrode materials from atomistic to device scales. Applied to…

cond-mat.mtrl-sci2024

Modelling structure and ionic diffusion in a class of ionic liquid crystal-based solid electrolytes

Md Sharif Khan, Ambroise Van Roekeghem, Stefano Mossa +4

Next-generation high-efficiency Li-ion batteries require an electrolyte that is both safe and thermally stable. A possible choice for high performance all-solid-state Li-ion batter…