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Alotibi, Satam, Hickey, Bryan J, Teobaldi, Gilberto 
ORCID: 0000-0001-6068-6786, Ali, Mannan, Barker, Joseph, Poli, Emiliano, O'Regan, David D, Ramasse, Quentin, Burnell, Gavin, Patchett, James et al (show 4 more authors)
(2021)
Enhanced Spin-Orbit Coupling in Heavy Metals via Molecular Coupling.
ACS APPLIED MATERIALS & INTERFACES, 13 (4).
pp. 5228-5234.
Moynihan, Glenn, Teobaldi, Gilberto ORCID: 0000-0001-6068-6786 and O'Regan, David D
(2016)
Inapplicability of exact constraints and a minimal two-parameter generalization to the DFT plus <i>U</i> based correction of self-interaction error.
PHYSICAL REVIEW B, 94 (22).
220104-.
Prentice, Joseph CA, Aarons, Jolyon, Womack, James C, Allen, Alice EA, Andrinopoulos, Lampros, Anton, Lucian, Bell, Robert A, Bhandari, Arihant, Bramley, Gabriel A, Charlton, Robert J et al (show 26 more authors)
(2020)
The ONETEP linear-scaling density functional theory program.
JOURNAL OF CHEMICAL PHYSICS, 152 (17).
174111-.
O'Regan, David D and Teobaldi, Gilberto ORCID: 0000-0001-6068-6786
(2016)
Optimization of constrained density functional theory.
PHYSICAL REVIEW B, 94 (3).
035159-.
Turban, David HP, Teobaldi, Gilberto ORCID: 0000-0001-6068-6786, O'Regan, David D and Hine, Nicholas DM
(2016)
Supercell convergence of charge-transfer energies in pentacene molecular crystals from constrained DFT.
PHYSICAL REVIEW B, 93 (16).
165102-.
Moynihan, Glenn, Teobaldi, Gilberto ORCID: 0000-0001-6068-6786 and O'Regan, David D
(2017)
A self-consistent ground-state formulation of the first-principles
Hubbard U parameter validated on one-electron self-interaction error.