Publications
Here is a list of publication 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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