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43 papers
Lost in Translation: Simulation-Informed Bayesian Inference Improves Understanding of Molecular Motion From Neutron Scattering
Harry Richardson, Kit McColl, Gøran Nilsen +2
Quasi-elastic neutron scattering (QENS) probes atomic and molecular motion on length and time scales central to catalysis, energy materials, and gas adsorption. However, convention…
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.…
Direct Evidence of Metal-Ligand Redox in Li-ion Battery Positive Electrodes
Galo J. Paez Fajardo, Daniela Dogaru, Hrishit Banerjee +15
Describing Li-ion battery positive electrodes in terms of distinct transition metal or oxygen redox regimes can lead to confusion in understanding metal-ligand hybridisation, oxyge…
PyBOP: A Python package for battery model optimisation and parameterisation
Brady Planden, Nicola E. Courtier, Martin Robinson +3
The Python Battery Optimisation and Parameterisation (PyBOP) package provides methods for estimating and optimising battery model parameters, offering both deterministic and stocha…
How to verify the precision of density-functional-theory implementations via reproducible and universal workflows
Emanuele Bosoni, Louis Beal, Marnik Bercx +42
In the past decades many density-functional theory methods and codes adopting periodic boundary conditions have been developed and are now extensively used in condensed matter phys…
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…