David O'Regan

18PUBLICATIONS
113CO-AUTHORS
Integrable systems (classical and quantum)Theoretical quantum chemistryFormal methods for softwareOptical properties of materialsElemental semiconductors
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Publications (18)

|May 07, 2026
Spin-dependent nonorthogonal generalized Wannier functions and their integration with PAW and Hubbard corrections in linear-scaling DFT.

|Dec 21, 2025
Failure of Hund's J in Contemporary DFT+U+J: Insights from Spin-Crossover Fe(II) Complexes.

Lórien MacEnulty, João Paulo Almeida de Mendonça, Roberta Poloni

|Oct 29, 2025
Abinit 2025: New capabilities for the predictive modeling of solids and nanomaterials.

Matthieu J Verstraete, Joao Abreu, Guillaume E Allemand

|Aug 05, 2025
Low-Energy, Ultrafast Spin Reorientation at Competing Hybrid Interfaces with Tunable Operating Temperature.

Servet Ozdemir, Matthew Rogers, Jaka Strohsack

|Jul 30, 2025
Self-Assembled Moiré Superlattices of Ti3C2Tx MXene for Future Twistronic Applications.

Kuanysh Zhussupbekov, Andrea Cabero Del Hierro, Samuel Berman

|Mar 26, 2025
Exploring the interactions of ZDDP additive with hematite surfaces: a DFT+Ustudy.

Davide Sarpa, David D O'Regan, Vasilios Bakolas

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Frequent Collaborators

3 joint publications

Gilberto Teobaldi

2 joint publications

Sawsan Almohammed

2 joint publications

Lórien MacEnulty

2 joint publications

Brian J Rodriguez