A new force field nb-UiO-FF is introduced for UiO-66 that incorporates partial reactivity via Morse potential and dummy atoms, reproduces key structural and mechanical properties, and is used to identify favored transient motifs in early solvothermal node-ligand binding.
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Partially reactive force field for the UiO-66 metal-organic framework
A new force field nb-UiO-FF is introduced for UiO-66 that incorporates partial reactivity via Morse potential and dummy atoms, reproduces key structural and mechanical properties, and is used to identify favored transient motifs in early solvothermal node-ligand binding.