Publications
Here is a list of publication from the SCAMs@bristol group and Andrew.
On the Estimation of Centre of Mass in Periodic Systems
Preprint,
2025
— arXiv
| ESI
Harry Richardson, Josh Dunn*, Andrew R. McCluskey*
Extending an existing approach to compute centre of mass with improved accuracy.
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.
The First European Spallation Source Data Management and Software Centre Summer School
Neutron News,
35
(1),
1,
2024
— Paper
Andrew R. McCluskey*, Petra Aulin, Fredrik Bolmsten, Mads Bertelsen, Carina M. C. Lobley, Joanna Lewis, Massimiliano Novelli, Cosmina Somani, Alexandre Stefanov, Martin Trajanovski, Neil Vaytet, Peter K. Willendrup, Jan-Lukas Wynen, Sunyoung Yoo, Thomas Holm Rod*
A description of the DMSC Summer School.
kinisi: Bayesian analysis of mass transport from molecular dynamics simulations
J. Open Source Softw.,
9
(94),
5984,
2024
— Paper
| Code
| Docs
Andrew R. McCluskey*, Alexander G. Squires, Josh Dunn, Samuel W. Coles, Benjamin J. Morgan*
A Python package for estimating diffusion properties from molecular dynamics simulations.
Is there still a place for linearization in the chemistry curriculum?
J. Chem. Educ.,
100
(11),
4714,
2023
— Paper
| ESI
| Data
| ChemRxiv
Andrew R. McCluskey*
A commentary questioning the role of linearization in an undergraduate chemistry education.
Nature of the Superionic Transition of Lithium Nitride from Machine Learning Force Fields
Chem. Mater.,
35
(15),
6133,
2023
— Paper
| ChemRxiv
Gabriel Krenzer, Johan Klarbring, Kasper Tolborg, Hugo Rossignol, Andrew R. McCluskey, Benjamin J. Morgan*, Aron Walsh*
Investigations in superionic behaviour of lithiun nitride, quantified with non-Arrhenius diffusion.
Advice on describing Bayesian analysis of neutron and X-ray reflectometry
J. Appl. Crystallogr.,
56
(1),
12,
2023
— Paper
| ESI
| Data
| arXiv
Andrew R. McCluskey*, Andrew J. Caruana*, Christy J. Kinane, Alexander J. Armstrong, Thomas Arnold, Joshaniel F. K. Cooper, David L. Cortie, Arwel V. Hughes, Jean-François Moulin, Andrew R. J. Nelson, Wojciech Potrzebowski, Vladimir Starostin
The opinion of the ORSO members on how best to share results from Bayesian sampling.
islatu: A Python package for the reduction of reflectometry data
J. Open Source Softw.,
7
(77),
4397,
2022
— Paper
| Code
| Docs
Richard Brearton*, Andrew R. McCluskey, Tim Snow
Reflectometry data reduction at Diamond Light Source.
The 16th International Conference on Surface X-ray and Neutron Scattering (SXNS16)
Neutron News,
33
(2),
2,
2022
— Paper
Thomas Arnold*, Ann Terry, Elizabeth Blackburn, Uta Hejral, Zsuzsa Heles, Andrew R. McCluskey, Tommy Nylander, Max Wolff
A short description of the SXNS16 conference.
A Report on the Third Meeting of the Open Reflectivity Standards Organisation (ORSO)
Neutron News,
33
(1),
2,
2022
— Paper
Thomas Arnold*, Bridget Murphy, Andrew R. McCluskey, Jochen Stahn, Maximilian W. A. Skoda
Describing the third meeting of ORSO.
Overscreening and Underscreening in Solid-Electrolyte Grain Boundary Space-Charge Layers
Phys. Rev. Lett.,
127
(13),
135502,
2021
— Paper
| ESI
| arXiv
Jacob M. Dean, Samuel W. Coles*, William R. Saunders, Andrew R. McCluskey, Matthew J. Wolf, Alison B. Walker, Benjamin J. Morgan*
Identifying liquid-state phenomena in solid electrolyte systems; using kinetic Monte Carlo and Bayesian inference.
FitBenchmarking: an open source Python package comparing data fitting software
J. Open Source Softw.,
6
(62),
3127,
2021
— Paper
| Code
| Docs
Anders Markvardsen*, Tyronne Rees, Micheal Wathen, Andrew Lister, Patrick Odagiu, Atijit Anuchitanukul, Tom Farmer, Anthony Lim, Federico Montesino, Tim Snow, Andrew R. McCluskey
A tool to better understand the use of different optimisation approaches.
Disordered Filaments Mediate the Fibrillogenesis of Type-I Collagen in Solution
Biomacromolecules,
21
(9),
3611,
2020
— Paper
Andrew R. McCluskey, Kennes S. W. Hung, Bartosz Marzec, Julien O. Sindt, Nico A. J. M. Sommerdijk, Philip J. Camp, Fabio Nudelman*
Using cryogenic transmission electron microscopy and coarse-grained simulations to study the formation of collagen fibrils.
A general approach to maximise information density in neutron reflectometry analysis
Mach. Learn.: Sci Technol.,
1
(3),
14850,
2020
— Paper
| ESI
| Data
| arXiv
Andrew R. McCluskey*, Thomas Arnold, Joshanial F. K. Cooper, Tim Snow
Outlining and applying a Bayesian model selection framework for neutron reflectometry analysis.
uravu: Making Bayesian modelling easy(er)
J. Open Source Softw.,
5
(50),
2214,
2020
— Paper
| Code
| Docs
Andrew R. McCluskey*, Tim Snow
A straightforward library for Bayesian data analysis.
Assessing molecular simulation for the analysis of lipid monolayer reflectometry
J. Phys. Comm.,
3
(7),
31233,
2019
— Paper
| ESI
| Data
| arXiv
Andrew R. McCluskey*, James Grant, Andrew J. Smith, Jonathan L. Rawle, David J. Barlow, M. Jayne Lawrence, Stephen C. Parker, Karen J. Edler*
Comparing different molecular dynamics potential models to improve reflectometry analysis.
Coarse-grained modelling for soft matter scattering
University of Bath,
PhD Thesis,
2019
— Thesis
| ESI
Andrew R. McCluskey
An investigation of different coarse-graining methods to develop the analysis of scattering from soft matter species.
An introduction to classical molecular dynamics simulation for experimental scattering users
J. Appl. Crystallogr.,
52
(3),
655,
2019
— Paper
| OER
| arXiv
Andrew R. McCluskey*, James Grant, Adam R. Symington, Tim Snow, James Doutch, Benjamin J. Morgan*, Stephen C. Parker, Karen J. Edler
An open educational resource to engage users of scattering techniques in classical simulation.
Bayesian determination of the effect of a deep eutectic solvent on the structure of lipid monolayers
Phys. Chem. Chem. Phys.,
21
(11),
6133,
2019
— Paper
| ESI
| Data
| arXiv
Andrew R. McCluskey*, Adrian Sanchez-Fernandez, Karen J. Edler, Stephen C. Parker, Andrew J. Jackson, Richard A. Campbell, Thomas Arnold*
A novel reflectometry analysis method reveals the structure of lipid monolayers at the air-DES interface.
pylj: A teaching tool for classical atomistic simulation
J. Open Source Educ.,
1
(2),
19,
2018
— Paper
| Code
| Docs
Andrew R. McCluskey*, Benjamin J. Morgan, Karen J. Edler, Stephen C. Parker
pylj is an educational software to introduce students to classical atomistic simulation using a Lennnard-Jones potential model.
Model-dependent Small-angle Scattering for the Study of Complex Organic Material
Curr. Org. Chem.,
22
(8),
750,
2018
— Paper
Andrew R. McCluskey, Karen J. Edler*
This review article introduces the method of model-dependent analysis of small angle scattering.