Moore G.C., Horton M.K., Linscott E., Ganose A.M., Siron M., O'Regan D.D., Persson K.A., High-throughput determination of Hubbard U and Hund J values for transition metal oxides via the linear response formalism, Physical Review Materials, 8, (1), 2024,
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Bhandary S., Poli E., Teobaldi G., O'Regan D.D., Dynamical Screening of Local Spin Moments at Metal-Molecule Interfaces, ACS Nano, 17, (6), 2023, p5974 - 5983,
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Lambert, D. S., O'Regan, D. D., Use of DFT+U+J with linear response parameters to predict non-magnetic oxide band gaps with hybrid-functional accuracy, Physical Review Research, 5, (1), 2023,
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Burgess A.C., Linscott E., O'Regan D.D., DFT+U-type functional derived to explicitly address the flat plane condition, Physical Review B, 107, (12), 2023,
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Berman S., Zhussupbekova A., Walls B., Walshe K., Bozhko S.I., Ionov A., O'Regan D.D., Shvets I.V., Zhussupbekov K., Unraveling the atomic and electronic structure of nanocrystals on superconducting Nb(110): Impact of the oxygen monolayer, Physical Review B, 107, (16), 2023,
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Halder, Anita, Bhandary, Sumanta, O'Regan, David D., Sanvito, Stefano, Droghetti, Andrea, Theoretical perspective on the modification of the magnetocrystalline anisotropy at molecule-cobalt interfaces, Physical Review Materials, 7, (6), 2023, p064409-,
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Murray, Christopher P., Mamyraimov, Daniyar, Ali, Mugahid, Downing, Clive, Povey, Ian M., McCloskey, David, O'Regan, David D., Donegan, John F., Monolayer Capping Provides Close to Optimal Resistance to Laser Dewetting of Au Films, ACS Applied Electronic Materials, 5, (8), 2023, p4080-4093 ,
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Macenulty L., O'Regan D.D., Optimization strategies developed on NiO for Heisenberg exchange coupling calculations using projector augmented wave based first-principles DFT+U+J, Physical Review B, 108, (24), 2023,
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Burgess A.C., Linscott E., O'Regan D.D., The convexity condition of density-functional theory, Journal of Chemical Physics, 159, (21), 2023,
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Berman S., Zhussupbekova A., Boschker J.E., Schwarzkopf J., O'Regan D.D., Shvets I.V., Zhussupbekov K., Reconciling the theoretical and experimental electronic structure of NbO2, Physical Review B, 108, (15), 2023, p155141-,
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