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