David D. O'Regan
David D. O'Regan
School of Physics, SFI AMBER, and CRANN Institute, Trinity College Dublin, The University of Dublin
Verified email at tcd.ie - Homepage
Cited by
Cited by
Liquid exfoliation of solvent-stabilized few-layer black phosphorus for applications beyond electronics
D Hanlon, C Backes, E Doherty, CS Cucinotta, NC Berner, C Boland, ...
Nature communications 6, 2015
Self-assembled quantum dots in a nanowire system for quantum photonics
M Heiss, Y Fontana, A Gustafsson, G Wüst, C Magen, DD O’Regan, ...
Nature Materials, 2013
Vanadium dioxide: A Peierls-Mott insulator stable against disorder
C Weber, DD O’Regan, NDM Hine, MC Payne, G Kotliar, PB Littlewood
Physical Review Letters 108 (25), 256402, 2012
Subspace representations in ab initio methods for strongly correlated systems
DD O’Regan, MC Payne, AA Mostofi
Physical Review B 83 (24), 245124, 2011
Projector self-consistent DFT+ U using nonorthogonal generalized Wannier functions
DD O’Regan, NDM Hine, MC Payne, AA Mostofi
Physical Review B 82 (8), 081102, 2010
Ligand Discrimination in Myoglobin from Linear-Scaling DFT+ U
DJ Cole, DD O’Regan, MC Payne
The Journal of Physical Chemistry Letters 3 (11), 1448-1452, 2012
Importance of Many-Body Effects in the Kernel of Hemoglobin for Ligand Binding
C Weber, DD O’Regan, NDM Hine, PB Littlewood, G Kotliar, MC Payne
Physical Review Letters 110 (10), 106402, 2013
Renormalization of myoglobin–ligand binding energetics by quantum many-body effects
C Weber, DJ Cole, DD O’Regan, MC Payne
Proceedings of the National Academy of Sciences 111 (16), 5790-5795, 2014
Linear-scaling DFT+ U with full local orbital optimization
DD O’Regan, NDM Hine, MC Payne, AA Mostofi
Physical Review B 85 (8), 085107, 2012
Optimization of constrained density functional theory
DD O'Regan, G Teobaldi
Physical Review B 94 (3), 035159, 2016
Supercell convergence of charge-transfer energies in pentacene molecular crystals from constrained DFT
DHP Turban, G Teobaldi, DD O'Regan, NDM Hine
Physical Review B 93 (16), 165102, 2016
Equipartition of Energy Defines the Size–Thickness Relationship in Liquid-Exfoliated Nanosheets
C Backes, D Campi, BM Szydlowska, K Synnatschke, E Ojala, ...
ACS nano 13 (6), 7050-7061, 2019
Optimised projections for the ab initio simulation of large and strongly correlated systems
DD O'Regan
Springer, Berlin, Heidelberg, 2011
Role of spin in the calculation of Hubbard and Hund's parameters from first principles
EB Linscott, DJ Cole, MC Payne, DD O'Regan
Physical Review B 98 (23), 235157, 2018
Strain-induced Weyl and Dirac states and direct-indirect gap transitions in group-V materials
G Moynihan, S Sanvito, D D O’Regan
2D Materials 4 (4), 045018, 2017
Generalized Wannier functions: A comparison of molecular electric dipole polarizabilities
DD O’Regan, MC Payne, AA Mostofi
Physical Review B 85 (19), 193101, 2012
Quantum mechanics in an evolving Hilbert space
E Artacho, DD O'Regan
Physical Review B 95 (11), 115155, 2017
Inapplicability of exact constraints and a minimal two-parameter generalization to the DFT+ U based correction of self-interaction error
G Moynihan, G Teobaldi, DD O'Regan
Physical Review B 94 (22), 220104, 2016
: A critical assessment of the Hubbard correction to exchange-correlation kernels and potentials
OK Orhan, DD O'Regan
Physical Review B 99 (16), 165120, 2019
A simple descriptor for energetics at fcc-bcc metal interfaces
LA Zotti, S Sanvito, DD O’Regan
Materials & Design 142, 158-165, 2018
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