2 papers
physics.chem-ph2025
Bridging Atomistic and Mesoscale Lithium Transport via Machine-Learned Force Fields and Markov State Models
Muhammad Nawaz Qaisrani, Christoph Kirsch, Aaron Flötotto +4
Lithium diffusion in solid-state battery anodes occurs through thermally activated hops between metastable sites often separated by large energy barriers, making such events rare o…
physics.comp-ph2025
Modelling complex proton transport phenomena -- Exploring the limits of fine-tuning and transferability of foundational machine-learned force fields
Malte Grunert, Max GroÃmann, Jonas Hänseroth +5
The solid acids CsHPO and Cs(HPO)(HPO) pose significant challenges for the simulation of proton transport phenomena. In this work, we use the recent…