43 citations · 111 across the 7 of their papers we have counts for
7 papers
Bayesian Methods for the Investigation of Temperature-Dependence in Conductivity
Andrew R. McCluskey, Samuel W. Coles, Benjamin J. Morgan
Temperature-dependent transport data, including diffusion coefficients and ionic conductivities, are routinely analysed by fitting empirical models such as the Arrhenius equation.…
RevelsMD: Reduced Variance Estimators of the Local Structure in Molecular Dynamics
Samuel W. Coles, Benjamin J. Morgan, Benjamin Rotenberg
RevelsMD is a new open source Python library, which uses reduced variance force sampling based estimators to calculate 3D particle densities and radial distribution functions from…
Accurate Estimation of Diffusion Coefficients and their Uncertainties from Computer Simulation
Andrew R. McCluskey, Samuel W. Coles, Benjamin J. Morgan
Self-diffusion coefficients, , are routinely estimated from molecular dynamics simulations by fitting a linear model to the observed mean-squared displacements (MSDs) of mobil…
Anion-polarisation-directed short-range-order in antiperovskite LiFeSO
Samuel W. Coles, Viktoria Falkowski, Harry S. Geddes +10
Short-range ordering in cation-disordered cathodes can have a significant effect on their electrochemical properties. Here, we characterise the cation short-range order in the anti…
Reduced variance analysis of molecular dynamics simulations by linear combination of estimators
Samuel W. Coles, Etienne Mangaud, Daan Frenkel +1
Building upon recent developments of force-based estimators with a reduced variance for the computation of densities, radial distribution functions or local transport properties fr…
Overscreening and Underscreening in Solid-Electrolyte Grain Boundary Space-Charge Layers
Jacob M. Dean, Samuel W. Coles, William R. Saunders +4
Polycrystalline solids can exhibit material properties that differ significantly from those of equivalent single-crystal samples, in part, because of a spontaneous redistribution o…
Computing three-dimensional densities from force densities improves statistical efficiency
Samuel W. Coles, Daniel Borgis, Rodolphe Vuilleumier +1
The extraction of inhomogeneous 3-dimensional densities around tagged solutes from molecular simulations is known to have a very high computational cost because this is traditional…