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Dataset for the paper titled "Machine Learning-Enhanced Molecular Dynamics of 4,4'-Bipyridine in a Break Junction: A Supramolecular Origin of the High Conductance"

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Please use this identifier to cite or link to this collection: DOI: 10.19061/iochem-bd-9-14

This dataset derived results are published in:

Manuscript title: Machine Learning-Enhanced Molecular Dynamics of 4,4'-Bipyridine in a Break Junction: A Supramolecular Origin of the High Conductance

Journal: ACS Nanosci. Au

View as:
  • ROOT
    • dft_calculations
      • electrostatic_field
        • no_field
        • strong_field
        • weak_field
      • gibbs_free_energy
      • m062x
    • md_trajectories
      • 5e-7
      • 5e-8
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