TorsiFlex: an automatic generator of torsional conformers. Application to the twenty proteinogenic amino acids. - David Ferro-Costas; Irea Mosquera-Lois; Antonio Fernández-Ramos (J. Cheminformatics, 2021)

Correction to: TorsiFlex: an automatic generator of torsional conformers. Application to the twenty proteinogenic amino acids. - David Ferro-Costas; Irea Mosquera-Lois; Antonio Fernández-Ramos (J. Cheminformatics, 2022)

ShakeNBreak: Navigating the defect configurational landscape. - Irea Mosquera-Lois; Seán R. Kavanagh; Aron Walsh; David O. Scanlon (J. Open Source Softw., 2022)

doped: Python toolkit for robust and repeatable charged defect supercell calculations. - Seán R. Kavanagh; Alexander G. Squires; Adair Nicolson; Irea Mosquera-Lois; Alex M. Ganose; Bonan Zhu; Katarina Brlec; Aron Walsh; David O. Scanlon (J. Open Source Softw., 2024)