D. O’Regan

发表

Reproducibility in G0W0 calculations for solids

Steven G. Louie, David D. O'Regan, Jack Deslippe, 2019, Computer Physics Communications.

Wannier-function-based constrained DFT with nonorthogonality-correcting Pulay forces in application to the reorganization effects in graphene-adsorbed pentacene

D. O’Regan, Subhayan Roychoudhury, S. Sanvito, 2018, 1802.01669.

Liquid exfoliation of solvent-stabilized few-layer black phosphorus for applications beyond electronics

Jun Wang, Kangho Lee, Stefano Sanvito, 2015, Nature Communications.

The ONETEP linear-scaling density functional theory program.

Alice E. A. Allen, Louis P. Lee, M. Payne, 2020, The Journal of chemical physics.

Role of spin in the calculation of Hubbard U and Hund's J parameters from first principles

M. Payne, D. O’Regan, D. Cole, 2018, Physical Review B.

Neutral excitation density-functional theory: an efficient and variational first-principles method for simulating neutral excitations in molecules

D. O’Regan, Subhayan Roychoudhury, S. Sanvito, 2020, Scientific Reports.

Flexing Piezoelectric Diphenylalanine-Plasmonic Metal Nanocomposites to Increase SERS Signal Strength.

F. Bello, D. O’Regan, Fengyuan Zhang, 2020, ACS applied materials & interfaces.

Subspace representations in ab initio methods for strongly correlated systems

M. Payne, A. Mostofi, D. O’Regan, 2012 .

A Numerical Study of Geometric Corrections for Representation Optimisation

D. O’Regan, D. O'Regan, 2012 .

High-throughput determination of Hubbard U and Hund J values for transition metal oxides via the linear response formalism

Matthew K. Horton, Kristin A. Persson, D. O’Regan, 2022, Physical Review Materials.

Self-assembled quantum dots in a nanowire system for quantum photonics.

A Gustafsson, A. Zunger, M. Cantoni, 2013, Nature materials.

Self-management needs of children with JIA in Ireland: a qualitative survey of families

D. O’Regan, O. Killeen, E. Macdermott, 2017 .

Short-ranged ordering for improved mean-field simulation of disordered media: insights from refractory-metal high-entropy alloy carbonitrides

O. K. Orhan, D. O’Regan, M. Ponga, 2022, 2211.13805.

A DFT+U type functional derived to explicitly address the flat plane condition

D. O’Regan, E. Linscott, A. Burgess, 2022, 2210.17404.

Equipartition of Energy Defines the Size-Thickness Relationship in Liquid-Exfoliated Nanosheets.

J. Coleman, N. Marzari, D. O’Regan, 2019, ACS nano.

Single Indium Atoms and Few-Atom Indium Clusters Anchored onto Graphene via Silicon Heteroatoms

Jannik C. Meyer, D. O’Regan, R. Hobbs, 2020, Microscopy and Microanalysis.

A simple descriptor for energetics at fcc-bcc metal interfaces

D. O’Regan, S. Sanvito, L. Zotti, 2018, 1802.02957.

Tensorial Aspects of Calculating Hubbard U Interaction Parameters

D. O’Regan, 2012 .

Optimization of constrained density functional theory

David D. O'Regan, Gilberto Teobaldi, D. O’Regan, 2016, 1603.03428.

Optimization strategies developed on NiO for Heisenberg exchange coupling calculations using projector augmented wave based first-principles DFT+U+J

D. O’Regan, D. O'Regan, Lórien MacEnulty, 2023, 2306.17148.

First-principles Hubbard U and Hund's J corrected approximate density functional theory predicts an accurate fundamental gap in rutile and anatase TiO2

O. K. Orhan, D. O’Regan, D. O'Regan, 2020, Physical Review B.

Strain-induced Weyl and Dirac states and direct-indirect gap transitions in group-V materials

D. O’Regan, S. Sanvito, Glenn Moynihan, 2018, 1801.08233.

Vanadium dioxide: a Peierls-Mott insulator stable against disorder.

Nicholas D M Hine, Gabriel Kotliar, Mike C Payne, 2012, Physical review letters.