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Journal Articles
- 2024
[j8]Bonan Zhu
, Seán R. Kavanagh, David O. Scanlon:
easyunfold: A Python package for unfolding electronic band structures. J. Open Source Softw. 9(94): 5974 (2024)- [j7]Seán R. Kavanagh, Alexander G. Squires, Adair Nicolson, Irea Mosquera-Lois, Alex M. Ganose, Bonan Zhu, Katarina Brlec, Aron Walsh, David O. Scanlon:
doped: Python toolkit for robust and repeatable charged defect supercell calculations. J. Open Source Softw. 9(96): 6433 (2024) - 2023
- [j6]Alexander G. Squires, David O. Scanlon, Benjamin J. Morgan:
py-sc-fermi: self-consistent Fermi energies and defect concentrations from electronic structure calculations. J. Open Source Softw. 8(82): 4962 (2023) - 2022
- [j5]Irea Mosquera-Lois, Seán R. Kavanagh, Aron Walsh, David O. Scanlon:
ShakeNBreak: Navigating the defect configurational landscape. J. Open Source Softw. 7(80): 4817 (2022) - 2021
- [j4]Katarina Brlec, Daniel W. Davies, David O. Scanlon:
Surfaxe: Systematic surface calculations. J. Open Source Softw. 6(61): 3171 (2021) - 2018
- [j3]Adam J. Jackson, Alex M. Ganose, Anna Regoutz, Russel G. Egdell, David O. Scanlon:
Galore: Broadening and weighting for simulation of photoelectron spectroscopy. J. Open Source Softw. 3(26): 773 (2018) - [j2]Alex M. Ganose, Adam J. Jackson, David O. Scanlon:
sumo: Command-line tools for plotting and analysis of periodic *ab initio* calculations. J. Open Source Softw. 3(28): 717 (2018) - 2014
- [j1]John Buckeridge, David O. Scanlon, Aron Walsh, C. Richard A. Catlow:
Automated procedure to determine the thermodynamic stability of a material and the range of chemical potentials necessary for its formation relative to competing phases and compounds. Comput. Phys. Commun. 185(1): 330-338 (2014)
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