Published August 28, 2026 | Version 1
Dataset Open

Electrochemical Proton-Coupled Electron Transfer Free Energy Surfaces from Ab Initio Molecular Dynamics dataset

Authors/Creators

  • 1. ROR icon Case Western Reserve University

Description

Langevin and Nose-Hoover AIMD trajectories, structures used for energy gap sampling, vertical energy gap calculations

Files

Langevin.zip

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