SCAMs@bristol

statistical chemical
analysis methods
@ the university of bristol

Jekyll — Theme from BDHU

Publications

Here is a list of publications from the SCAMs@bristol group and Andrew.

An Efficient Temperature-Jump Method for the Calculation of Heat Capacities
Submitted, 2026  — ChemRxiv
Josh Dunn, Andrew R. McCluskey, A. Sofia F. Oliveira, Neil L. Allan, Adrian J. Mulholland
A new non-equilibrium molecular dynamics method for computing heat capacity, validated on TIP3P water.
Lost in Translation: Simulation-Informed Bayesian Inference Improves Understanding of Molecular Motion From Neutron Scattering
J. Phys. Chem. Lett., 17(29), 8411, 2026  — Paper | ESI | arXiv
Harry Richardson, Kit McColl, Gøran Nilsen, Jeff Armstrong*, Andrew R. McCluskey*
Outlining a more informative approach to the fitting of QENS data.
Uncertainty in MD-Derived Diffusion Coefficients Depends on Analysis Protocol, Not Just Simulation Data
Solid State Ionics, 444, 117249, 2026  — Paper | ESI | ChemRxiv
Benjamin J. Morgan*, Andrew R. McCluskey*
A comment on a recent article discussing the analysis of MSD from MD simulations.
Bayesian Methods for the Investigation of Temperature-Dependence in Conductivity
PRX Energy, 5(2), 9217, 2026  — Paper | ESI | arXiv
Andrew R. McCluskey*, Samuel W. Coles, Benjamin J. Morgan*
A tutorial on the use of Bayesian modelling for understanding the temperature dependence of transport properties.
Following the structural changes of triolein films during lipolysis
Soft Matter, 22(2), 343, 2026  — Paper
Ben A. Humphreys*, Philipp Gutfreund, Andrew R. McCluskey, Thomas Arnold, Jesper Vind, Tommy Nylander
Understanding the enyzmatic digestion of thin films with neutron reflectometry.
On the Estimation of Centre of Mass in Periodic Systems
J. Chem. Phys., 162(20), 204103, 2025  — Paper | ESI | arXiv
Harry Richardson, Josh Dunn*, Andrew R. McCluskey*
A broad discussion of accurate in periodic centre of mass computation.
Accurate Estimation of Diffusion Coefficients and their Uncertainties from Computer Simulation
J. Chem. Theory Comput., 21(1), 79, 2025  — Paper | ESI | arXiv
Andrew R. McCluskey*, Samuel W. Coles, Benjamin J. Morgan*
Using a physics-informed statistical model to efficiently estimate diffusion and accurately quantify uncertainty.
Investigating model influence on the analytical resolution of neutron reflectometry
Preprint, 2024  — arXiv
Nicolas Shiaelis*, Luke A. Clifton, Andrew R. McCluskey*
Looking at the impact the defining an analytical model has on the analysis of neutron reflecometry.
Digital Skills in Chemical Education
Nat. Chem., 16(9), 1383, 2024  — Paper | ChemRxiv
Andrew R. McCluskey*, Miguel Rivera*, Antonia S. J. S. Mey*
A comment on the importance of digital training in the chemistry undergraduate.
Diffusion Mechanisms and Preferential Dynamics of Promoter Molecules in ZSM-5 Zeolite
Catal. Sci. Technol., 14(13), 3674, 2024  — Paper | ChemRxiv
Josh Dunn*, Joe M. Crossley-Lewis, Andrew R. McCluskey, Fiona Jackson, Corneliu Buda, Glenn Sunley, Adrian J. Mulholland, Neil L. Allan*
Investigation of methanol and promoter diffusion in an industrial zeolite material.

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