2 papers
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…
cond-mat.mtrl-sci2015
A universal chemical potential for sulfur vapours
Adam J. Jackson, Davide Tiana, Aron Walsh
The unusual chemistry of sulfur is illustrated by the tendency for catenation. Sulfur forms a range of open and closed S species in the gas phase, which has led to speculation…