544 citations · 1.3k across the 8 of their papers we have counts for
8 papers
SIESTA: recent developments and applications
Alberto García, Nick Papior, Arsalan Akhtar +33
A review of the present status, recent enhancements, and applicability of the SIESTA program is presented. Since its debut in the mid-nineties, SIESTA's flexibility, efficiency and…
The structure of CaSO4 nanorods -- the precursor of gypsum
Tomasz M. Stawski, Alexander E. S. Van Driessche, Rogier Besselink +4
Understanding the gypsum (CaSO4.2H2O) formation pathway from aqueous solution has been the subject of intensive research in the past years. This interest stems from the fact that g…
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…
Calcium Carbonate Polyamorphism and Its Role in Biomineralization: How Many Amorphous Calcium Carbonates Are There?
Julyan H. E. Cartwright, Antonio G. Checa, Julian D. Gale +2
Although the polymorphism of calcium carbonate is well known, and its polymorphs-calcite, aragonite, and vaterite-have been highly studied in the context of biomineralization, poly…
Reactive Force Field for Proton Diffusion in BaZrO3 using an empirical valence bond approach
Paolo Raiteri, Julian D. Gale, Giovanni Bussi
A new reactive force field to describe proton diffusion within the solid-oxide fuel cell material BaZrO3 has been derived. Using a quantum mechanical potential energy surface, the…