Supporting data for "The Elusive Nature of Aromatic Carbocation Intermediates in Confined Catalytic Environments"
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资源简介：
Supporting data for “The Elusive Nature of Aromatic Carbocation Intermediates in Confined Catalytic Environments”. This dataset includes input files for running LAMMPS molecular dynamics simulations, PLUMED input files for well-tempered metadynamics, scripts for training machine learning interatomic potentials, CP2K input files, and all necessary materials to perform MetaFEP analysis.
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Zenodo创建时间：
2026-04-14
