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.
Nos´ e, A unified formulation of the constant tempera- ture molecular dynamics methods, The Journal of Chem- 11 ical Physics 81, 511 (1984)
1 Pith paper cite this work. Polarity classification is still indexing.
1
Pith paper citing it
fields
cond-mat.mtrl-sci 1years
2026 1verdicts
UNVERDICTED 1representative citing papers
citing papers explorer
-
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.