Materials Research

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OpenAccess [GSI-2026-00508] Journal Article
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Determining the Potential of Maximum Entropy from Ab Initio Molecular Dynamics
Understanding electrochemical interfaces at the atomic level is essential for optimizing catalytic performance in energy conversion and storage technologies. This study introduces a computational framework based on ab initio molecular dynamics (AIMD) simulations to predict the potential of maximum entropy (PME) a descriptor of electric double layer disorder and charge transfer efficiency. [...]
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