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qToM publications are listed by year, starting from the most recent. Note: Current members of qToM may have published scientific contributions outside of qToM. For member specific publications, please visit the Members subpages.


  • D. S. Lambert and D. D. O’Regan, “DFT+U+J with linear response parameters predicts non-magnetic oxide band gaps with hybrid-functional accuracy”, arXiv:2111.08487. arXiv
  • G. Moynihan, G. Teobaldi, and D. D. O’Regan, “A self-consistent ground-state formulation of the first-principles Hubbard U parameter validated on one-electron self-interaction error”, arXiv:1704.08076. arXiv


  • S. Alotibi, B. J. Hickey, G. Teobaldi, M. Ali, J. Barker, E. Poli, D.D. O’Regan, Q. Ramasse, G. Burnell, J. Patchett, C. Ciccarelli, M. Alyami, T. Moorsom, O. Cespedes, “Enhanced Spin-Orbit Coupling in Heavy Metals via Molecular Coupling”, ACS Applied Materials & Interfaces, 13, (4), 2021, p5228-5234. | arXiv
  • S. Bhandary, J. M. Tomczak, A. Valli, “Designing a mechanically driven spin-crossover molecular switch via organic embedding”, Nanoscale Adv. 3, p4990-4995, 2021. arXiv
  • K. Zhussupbekov, K. Walshe, B. Walls, A. Ionov, S. I. Bozhko, A. Ksenz, R. N. Mozhchil, A. Zhussupbekova, K. Fleischer, S. Berman, I. Zhilyaev, D. D. O’Regan, I. V. Shvets, “Surface Modification and Subsequent Fermi Density Enhancement of Bi(111)“, The Journal of Physical Chemistry C, 125, (10), 2021, p5549-5558 , Journal Article.
  • S. Bhandary and K. Held, “Self-energy self-consistent density functional theory plus dynamical mean field theory“, Phys. Rev. B, 103, 245116, 2021. arXiv
  • S. Almohammed, O. K. Orhan, S. Daly, D. D. O’Regan, B. J. Rodriguez, E. Casey, and J. H. Rice, “Electric field tunability of photoluminescence from a hybrid peptide-plasmonic metal microfabricated chip”, JACS Au 2021, 1, 11, p1987–1995, 2021.
  • K. Elibol, C. Mangler, D. D. O’Regan, K. Mustonen, D. Eder, J. C. Meyer, J. Kotakoski, R. G. Hobbs, T. Susi, B. C. Bayer, “Single indium atoms and few-atom indium clusters anchored onto graphene via silicon heteroatoms”, ACS Nano 2021, 15, 9, 14373–14383 (2021). arXiv
  • J. M. Shaw, R. Knut, A. Armstrong, S. Bhandary, Y. Kvashnin, D. Thonig, E. K. Delczeg-Czirjak, O. Karis, T. J. Silva, E. Weschke, H. T. Nembach, O. Eriksson, and D. A. Arena, “Quantifying Spin-Mixed States in Ferromagnets”, Phys. Rev. Lett., 127, 207201, 2021.
  • S. Bhandary, S.Haldar, B. Sanyal, “Quasiperiodic Van der Waals Heterostructures of Graphene and Hexagonal Boron Nitride“, physica status solidi (b), 2100423, 2021.


  • J. C. A. Prentice, J. Aarons, J. C. Womack, A. E. A. Allen, L. Andrinopoulos, L. Anton, R. A. Bell, A. Bhandari, G. A. Bramley, R. J. Charlton, R. J. Clements, D. J. Cole, G. Constantinescu, F. Corsetti, S. M.-M. Dubois, K. K. B. Duff, J. M. Escartín, A. Greco, Q. Hill, L. P. Lee, E. Linscott, D. D. O’Regan, M. J. S. Phipps, L. E. Ratcliff, A. R. Serrano, E. W. Tait, G. Teobaldi, V. Vitale, N. Yeung, T. J. Zuehlsdorff, J. Dziedzic, P. D. Haynes, N. D. M. Hine, A. A. Mostofi, M. C. Payne, C. -K. Skylaris, “The ONETEP linear-scaling density functional theory program“, Journal of Chemical Physics, 152, (17), 2020.
  • S. Roychoudhury, S. Sanvito, D. D. O’Regan, “Neutral excitation density-functional theory: an efficient and variational first-principles method for simulating neutral excitations in molecules.”, Scientific Reports, 10, (1), 2020, p8947. TARA Full Text | | arXiv
  • O.K. Orhan, D. D. O’Regan, “First-principles Hubbard U and Hund’s J corrected approximate density functional theory predicts an accurate fundamental gap in rutile and anatase TiO2”, Physical Review B, 101, (24), 2020, p245137. | arXiv
  • S. Almohammed, A. Fularz, F. Zhang, D. Alvarez-Ruiz, F. Bello, D. D. O’Regan, B. J. Rodriguez, J. H. Rice, “Flexing Piezoelectric Diphenylalanine-Plasmonic Metal Nanocomposites to Increase SERS Signal Strength”, ACS Applied Materials and Interfaces, 12, (43), 2020, p48874-48881. |
  • T. Rangel, M. Del Ben, D. Varsano, G. Antonius, F. Bruneval, F. H. da Jornada, M. J. van Setten, O. K. Orhan, D. D. O’Regan, A. Canning, A. Ferretti, A. Marini, G.-M. Rignanese, J. Deslippe, S. G. Louie, J. B. Neaton, “Reproducibility in G0W0 calculations for solids“, Computer Physics Communications, 255, 2020, p107242. | arXiv
  • L. MacEnulty, D. D. O’Regan, “Calculation of the Magnetostatic Energy in Spin Density Functional Theory“, Journal of Undergraduate Reports in Physics, 30, (1), 2020, p100005.


  • F. Bello, O. K. Orhan, N. Abadía, D. D. O’Regan, and J. F. Donegan, “Material Characterization and Thermal Performance of Au Alloys in a Thin-Film Plasmonic Waveguide“, OSA Technical Digest, CLEO: Applications and Technology 2019, San Jose, CA USA, , 5-10 May, (8749235), 2019, JTu2A.110. |
  • O. K. Orhan and D. D O’Regan, “TDDFT+U: A critical assessment of the Hubbard U correction to exchange-correlation kernels and potentials“, Physical Review B, 99, (16), 2019. | arXiv
  • O. K. Orhan and D. D. O’Regan, “Plasmonic performance of AuxAgyCu1−x−y alloys from many-body perturbation theory”, Journal of Physics: Condensed Matter 31 (31), 315901, 2019. | arXiv
  • C. Backes, D. Campi, B. M. Szydlowska, K. Synnatschke, E. Ojala, F. Rashvand, A. Harvey, A. Griffin, Z. Sofer, N. Marzari, J. N. Coleman, and D. D. O’Regan, “Equipartition of Energy Defines the Size–Thickness Relationship in Liquid-Exfoliated Nanosheets”, ACS Nano 13 (6), p7050-7061, 2019. | arXiv


  • E. B Linscott, D. J. Cole, M. C Payne, and D. D. O’Regan, “Role of spin in the calculation of Hubbard and Hund’s parameters from first principles”, Phys. Rev. B 98, 235157, 2018. | arXiv
  • S. Roychoudhury, D. D. O’Regan, and S. Sanvito, “Wannier-function-based constrained DFT with nonorthogonality-correcting Pulay forces in application to the reorganization effects in graphene-adsorbed pentacene”, Phys. Rev. B 97, 205120, 2018. | arXiv
  • L. A. Zotti, S. Sanvito, and D. D. O’Regan, “A simple descriptor for energetics at fcc-bcc metal interfaces”, Materials & Design 142, 158-165, 2018. | arXiv
  • G. Moynihan, “A self-contained ground-state approach for the correction of self-interaction error in approximate density-functional theory“, PhD Thesis, School of Physics, Trinity College Dublin, PHYSICS, 2018.
  • O. K. Orhan, “Corrective First-Principles Approaches for the Theoretical Spectroscopy of Transition-Metal Systems“, PhD Thesis, School of Physics, Trinity College Dublin, PHYSICS, 2018.


  • G. Moynihan, S. Sanvito, and D. D. O’Regan, “Strain-induced Weyl and Dirac states and direct-indirect gap transitions in group-V materials”, 2D Mater. 4, 2017, 045018.  | arXiv
  • E. Artacho and D. D. O’Regan, “Quantum mechanics in an evolving Hilbert space”, Phys. Rev. B 95, 115155, 2017, an “Editor’s Suggestion”. arXiv


  • G. Moynihan, G. Teobaldi, and D. D. O’Regan, “Inapplicability of exact constraints and a minimal two-parameter generalization to the DFT+U based correction of self-interaction error”, Phys. Rev. B 94, 220104(R), 2016.   | arXiv
  • L. Tesi, A. Lunghi, M. Atzori, E. Lucaccini, L. Sorace, F. Totti and R. Sessoli, “Giant spin–phonon bottleneck effects in evaporable vanadyl-based molecules with long spin coherence”, Dalton Trans., 2016, 45, 16635-16643. 
  • A. Lunghi and F. Totti, “The Role of Anisotropic Exchange in Single Molecule Magnets: A CASSCF/NEVPT2 Study of the Fe4 SMM Building Block [Fe2(OCH3)2(dbm)4] Dimer”, Inorganics 2016, 4(4), 28. 
  • D. D. O’Regan and G. Teobaldi, “Optimization of constrained density functional theory”, Phys. Rev. B 94, 035159, 2016.   |  arXiv
  • G. Fernandez Garcia, A. Lunghi, F. Totti, and R. Sessoli, “Toward Mesoscale Properties of Self-Assembled Monolayers of SMM on Au (111): An Integrated Ad Hoc FF and DFT Study”, J. Phys. Chem. C, 2016, 120 (27), p14774–14781. 
  • D. H. P. Turban, G. Teobaldi, D. D. O’Regan, and N. D. M. Hine , “Supercell convergence of charge-transfer energies in pentacene molecular crystals from constrained DFT”, Phys. Rev. B 93, 165102, 2016.  |  arXiv

2015 and prior

  • D. Hanlon, C. Backes, E. Doherty, C. S. Cucinotta, N. C. Berner, C. Boland, K. Lee, A. Harvey, P. Lynch, Z. Gholamvand, S. Zhang, K. Wang, G. Moynihan, A. Pokle, Q. M. Ramasse, N. McEvoy, W. J. Blau, J. Wang, G. Abellan, F. Hauke, A. Hirsch, S. Sanvito, D. D. O’Regan, G. S. Duesberg, V. Nicolosi, and J. N. Coleman, “Liquid exfoliation of solvent-stabilised black phosphorus: applications beyond electronics”, Nature Communications, 6, 8563 (2015). arXiv
  • C. Weber, D. J. Cole, D. D. O’Regan, and M. C. Payne, “Renormalization of myoglobin-ligand binding energetics by quantum many-body effects”, Proc. Natl. Acad. Sci. USA, 2014 111 (16) 5790-5795. arXiv
  • C. Weber, D. D. O’Regan, N. D. M. Hine, P. B. Littlewood, G. Kotliar, and M. C. Payne, “Importance of many body effects in the kernel of hemoglobin for ligand binding”, Phys. Rev. Lett., 110, 106402 (2013). arXiv
  • M. Heiss, Y. Fontana, A. Gustafsson, G. Wüst, C. Magen, D. D. O’Regan, J. W. Luo, B. Ketterer, S. Conesa-Boj, A. V. Kuhlmann, J. Houel, E. Russo-Averchi, J. R. Morante, M. Cantoni, N. Marzari, J. Arbiol, A. Zunger, R. J. Warburton, and A. Fontcuberta i Morral, “Self-assembled quantum dots in a nanowire system for quantum photonics”, Nature Materials, 12, 439–444, 2013. 
  • D. D. O’Regan, “Optimised projections for the ab initio simulation of large and strongly correlated systems”, Springer, Berlin, Heidelberg, 2012, 1st Ed., Springer Theses XVI, 225p., ISBN 978-3-642-23237-4. 
  • C. Weber, D. D. O’Regan, N. D. M. Hine, M. C. Payne, G. Kotliar, and P. B. Littlewood, “Vanadium dioxide : A Peierls-Mott insulator stable against disorder”, Phys. Rev. Lett. 108, 256402 (2012). arXiv
  • D. D. O’Regan, M. C. Payne and A. A. Mostofi, “Generalized Wannier functions: a comparison of molecular electric dipole polarizabilities”, Phys. Rev. B 85, 193101, 2012. arXiv
  • D. J. Cole, D. D. O’Regan, and M. C. Payne, “Ligand Discrimination in Myoglobin from Linear- Scaling DFT+U”, J. Phys. Chem. Lett 3, 1448 (2012). arXiv
  • D. D. O’Regan, N. D. M. Hine, M. C. Payne, and A. A. Mostofi, “Linear-scaling DFT+U with full local orbital optimization”, Phys. Rev. B 85, 085107, 2012. arXiv
  • D. D. O’Regan, S. M.-M. Dubois, P. Umari, and P. D. Haynes, Report on the CECAM/ESF-Psi-k Workshop: “Efficient localised orbitals for large systems, strong correlations and excitations”, Cambridge, 2-5 July 2012, Psi-k Newsletter 113 (October 2012). |
  • D. D. O’Regan, M. C. Payne, and Arash A. Mostofi, “Subspace representations in ab initio methods for strongly correlated systems”, Phys. Rev. B 83, 245124, 2011. arXiv
  • D. D. O’Regan, N. D. M. Hine, A. A. Mostofi, and M. C. Payne, “Projector self-consistent DFT+U using nonorthogonal generalized Wannier functions”, Phys. Rev. B 82, 081102(R), 2010, an “Editor’s Suggestion”. arXiv