26 citations · 65 across the 5 of their papers we have counts for
5 papers
Inverse projection of axisymmetric orientation distributions
Philipp A. Kloza, James A. Elliott
We show that the projection of an axisymmetric three-dimensional orientation distribution to two dimensions can be cast into an Abel transform. Based on this correspondence, we der…
Managing uncertainty in data-derived densities to accelerate density functional theory
Andrew T. Fowler, Chris J. Pickard, James A. Elliott
Faithful representations of atomic environments and general models for regression can be harnessed to learn electron densities that are close to the ground state. One of the applic…
Invariance of experimental observables with respect to coarse-graining in standard and many-body dissipative particle dynamics
Peter Vanya, Jonathan Sharman, James A. Elliott
Dissipative particle dynamics (DPD) is a well-established mesoscale simulation method. However, there have been long-standing ambiguities regarding the dependence of its (purely re…
Liquid phase parametrisation and solidification in many-body dissipative particle dynamics
Peter Vanya, Phillip Crout, Jonathan Sharman +1
Many-body dissipative particle dynamics (MDPD) is a mesoscale method capable of reproducing liquid-vapour coexistence in a single simulation. Despite having been introduced more th…
Mesoscale simulations of confined Nafion thin films
Peter Vanya, Jonathan Sharman, James A. Elliott
The morphology and transport properties of thin films of the ionomer Nafion, with thicknesses on the order of the bulk cluster size, have been investigated as a model system to exp…