57 citations · 113 across the 2 of their papers we have counts for
3 papers
Microscopic origin of entropy-driven polymorphism in hybrid organic-inorganic perovskite materials
Keith T. Butler, Gregor Kieslich, Katrine Svane +2
Entropy is a critical, but often overlooked, factor in determining the relative stabilities of crystal phases. The importance of entropy is most pronounced in softer materials, whe…
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…
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…