234 citations · 1k across the 14 of their papers we have counts for
14 papers
Elucidating Guest-Host Mechanisms in ZIF-L for Tuneable Highly Luminescent 2D Materials
Dylan A. Sherman, Lorenzo Donà, Cyril Besnard +6
3D metal-organic frameworks (MOFs) are well known effective hosts for luminescent guests that improve tuneability, photostability and material fabricability. 2D guest@MOF systems,…
Structure and dynamics of the negative thermal expansion material Cd(CN) under hydrostatic pressure
Chloe S. Coates, Mia Baise, Johanthan M. Bulled +7
We use a combination of variable-temperature / variable-pressure neutron powder diffraction, variable-pressure inelastic neutron scattering, and quantum chemical calculations to in…
Truchet-tile structure of a topologically aperiodic metal-organic framework
Emily G. Meekel, Ella M. Schmidt, Lisa J. Cameron +9
Periodic tilings can store information if individual tiles are decorated to lower their symmetry. Truchet tilings - the broad family of space-filling arrangements of such tiles - o…
Room temperature spin-ice physics in cadmium cyanide
Chloe S. Coates, Mia Baise, Arkadiy Simonov +10
Spin-ices are frustrated magnets that support a particularly rich variety of emergent physics. Typically, it is the interplay of magnetic dipole interactions, spin anisotropy, and…
Is High-density Amorphous Ice Simply a 'Derailed' State along the Ice I to Ice IV Pathway?
Jacob J. Shephard, Sanliang Ling, Gabriele C. Sosso +3
The structural nature of high-density amorphous ice (HDA), which forms through low-temperature pressure-induced amorphization of the 'ordinary' ice I, is heavily debated. Clarifyin…
Violations of Löwensteins rule in zeolites
Rachel E. Fletcher, Sanliang Ling, Ben Slater
Zeolites, microporous aluminosilicates, are amongst the most widely used catalysts in the petrochemical industry. Zeolite catalytic functionality is coupled to the distribution of…
Detailed crystallographic analysis of the ice VI to ice XV hydrogen ordering phase transition
Christoph G. Salzmann, Ben Slater, Paolo G. Radaelli +4
The D2O ice VI to ice XV hydrogen ordering phase transition at ambient pressure is investigated in detail with neutron diffraction. The lattice constants are found to be sensitive…
Dynamic Acidity in Defective UiO-66
Sanliang Ling, Ben Slater
The metal organic framework (MOF) material UiO-66 has emerged as one of the most promising MOF materials due to its thermal and chemical stability and its potential for catalytic a…
Molecular simulations of heterogeneous ice nucleation. II. Peeling back the layers
Stephen J. Cox, Shawn M. Kathmann, Ben Slater +1
Coarse grained molecular dynamics simulations are presented in which the sensitivity of the ice nucleation rate to the hydrophilicity of a graphene nanoflake is investigated. We fi…
Molecular simulations of heterogeneous ice nucleation. I. Controlling ice nucleation through surface hydrophilicity
Stephen J. Cox, Shawn M. Kathmann, Ben Slater +1
Ice formation is one of the most common and important processes on earth and almost always occurs at the surface of a material. A basic understanding of how the physicochemical pro…
Glycolaldehyde Formation via the Dimerisation of the Formyl Radical
Paul M. Woods, Ben Slater, Zamaan Raza +3
Glycolaldehyde, the simplest monosaccharide sugar, has recently been detected in low- and high-mass star-forming cores. Following on from our previous investigation into glycolalde…
On the Accuracy of van der Waals Inclusive Density-Functional Theory Exchange-Correlation Functionals for Ice at Ambient and High Pressures
Biswajit Santra, Jiří Klimeš, Alexandre Tkatchenko +5
Density-functional theory (DFT) has been widely used to study water and ice for at least 20 years. However, the reliability of different DFT exchange-correlation (xc) functionals f…
On the formation of glycolaldehyde in dense molecular cores
Paul M. Woods, George Kelly, Serena Viti +5
Glycolaldehyde is a simple monosaccharide sugar linked to prebiotic chemistry. Recently it was detected in a molecular core in the star-forming region G31.41+0.31 at a reasonably h…
Hydrogen bonds and van der Waals forces in ice at ambient and high pressures
Biswajit Santra, Jiří Klimeš, Dario Alfè +5
The first principles approaches, density functional theory (DFT) and quantum Monte Carlo, have been used to examine the balance between van der Waals (vdW) forces and hydrogen (H)…