journal menuforthcoming articles
The following articles are a selection of those recently accepted for publication in Acta Crystallographica Section A: Foundations and Advances.
See also Forthcoming articles in all IUCr journals.
research papersA computationally efficient quasi-harmonic study of ice polymorphs using the FFLUX force field
The next-generation machine-learning force field FFLUX is applied to ice polymorphs Ih, II and XV. Under the quasi-harmonic approximation, Gibbs free energies are calculated using FFLUX at a significantly reduced computational cost compared with the commonly used density functional theory methods. However, the parametrized non-bonded potentials impede the accuracy of the model, leading to large errors in the free energies calculated.
research papersGrowth functions of periodic space tessellations
For any periodic tilings of the plane by congruent polygons, growth functions are derived that count the numbers of vertices, edges and faces as the coverage expands. The functions are computed as polynomial formulas in a Python program and analyzed graphically using orphic diagrams.
