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Journal of Chemical Theory and Computation|October 3, 2024
Minimum Tracking Linear Response Hubbard and Hund Corrected Density Functional Theory in CP2KZiwei Chai, Rutong Si, Mingyang Chen, et al.
The Journal of Chemical Physics|May 7, 2026
Spin-dependent nonorthogonal generalized Wannier functions and their integration with PAW and Hubbard corrections in linear-scaling DFTMiguel Escobar Azor, David D O'Regan, Ali Safavi, et al.
Physical Review Letters|September 26, 2012
Vanadium dioxide: a Peierls-Mott insulator stable against disorderCédric Weber, David D O'Regan, Nicholas D M Hine, et al.
Physical Review Letters|March 26, 2013
Importance of many-body effects in the Kernel of hemoglobin for ligand bindingCédric Weber, David D O'Regan, Nicholas D M Hine, et al.
Journal of Physics. Condensed Matter : an Institute of Physics Journal|March 26, 2025
Exploring the interactions of ZDDP additive with hematite surfaces: a DFT+<i>U</i>studyDavide Sarpa, David D O'Regan, Vasilios Bakolas, et al.
JACS Au|May 16, 2022
Electric Field Tunability of Photoluminescence from a Hybrid Peptide-Plasmonic Metal Microfabricated ChipSawsan Almohammed, Okan K Orhan, Sorcha Daly, et al.
ACS Applied Materials & Interfaces|October 15, 2020
Flexing Piezoelectric Diphenylalanine-Plasmonic Metal Nanocomposites to Increase SERS Signal StrengthSawsan Almohammed, Agata Fularz, Fengyuan Zhang, et al.
ACS Applied Electronic Materials|August 28, 2023
Monolayer Capping Provides Close to Optimal Resistance to Laser Dewetting of Au FilmsChristopher P Murray, Daniyar Mamyraimov, Mugahid Ali, et al.
Advanced Science (Weinheim, Baden-Wurttemberg, Germany)|July 30, 2025
Self-Assembled Moiré Superlattices of Ti<sub>3</sub>C<sub>2</sub>T<sub>x</sub> MXene for Future Twistronic ApplicationsKuanysh Zhussupbekov, Andrea Cabero Del Hierro, Samuel Berman, et al.
ACS Nano|August 19, 2021
Single Indium Atoms and Few-Atom Indium Clusters Anchored onto Graphene via Silicon HeteroatomsKenan Elibol, Clemens Mangler, David D O'Regan, et al.
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