544 citations · 1.1k across the 4 of their papers we have counts for
Showing 2016 · cond-mat.mtrl-sciShow all
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cond-mat.mtrl-sci2016★ 57 cited
A general forcefield for accurate phonon properties of metal-organic frameworks
J. K. Bristow, J. M. Skelton, K. L. Svane +2
We report the development of a forcefield capable of reproducing accurate lattice dynamics of metal-organic frameworks. Phonon spectra, thermodynamic and mechanical properties, suc…
cond-mat.mtrl-sci2016
Free energy of ligand removal in the metal-organic framework UiO-66
Jessica K. Bristow, Katrine L. Svane, Davide Tiana +3
We report an investigation of the "missing-linker phenomenon" in the Zr-based metal-organic framework UiO-66 using atomistic forcefield and quantum chemical methods. For a vacant b…