| Thermodynamics of oxygen defective Magnéli phases in rutile: A first-principles study L Liborio, N Harrison Physical Review B 77 (10), 104104, 2008 | 132 | 2008 |
| Electronic structure of the Ti 4 O 7 Magnéli phase L Liborio, G Mallia, N Harrison Physical Review B 79 (24), 245133, 2009 | 109 | 2009 |
| Defect physics of CuGaS 2 CL Bailey, L Liborio, G Mallia, S Tomić, NM Harrison Physical Review B 81 (20), 205214, 2010 | 85 | 2010 |
| Thermodynamic stability of LaMnO 3 and its competing oxides: A hybrid density functional study of an alkaline fuel cell catalyst EA Ahmad, L Liborio, D Kramer, G Mallia, AR Kucernak, NM Harrison Physical Review B 84 (8), 085137, 2011 | 49 | 2011 |
| Chemistry of defect induced photoluminescence in chalcopyrites: The case of CuAlS2 LM Liborio, CL Bailey, G Mallia, S Tomić, NM Harrison Journal of Applied Physics 109 (2), 2011 | 41 | 2011 |
| Stability of Sr adatom model structures for SrTiO3 (001) surface reconstructions LM Liborio, CG Sánchez, AT Paxton, MW Finnis Journal of Physics: Condensed Matter 17 (23), L223, 2005 | 37 | 2005 |
| Water adsorption on rutile TiO 2 (110) for applications in solar hydrogen production: A systematic hybrid-exchange density functional study M Patel, G Mallia, L Liborio, NM Harrison Physical Review B 86 (4), 045302, 2012 | 36 | 2012 |
| Computational prediction of muon stopping sites using ab initio random structure searching (AIRSS) L Liborio, S Sturniolo, D Jochym The Journal of Chemical Physics 148 (13), 2018 | 20 | 2018 |
| Hybrid exchange density functional study of vicinal anatase Ti O 2 surfaces FF Sanches, G Mallia, L Liborio, U Diebold, NM Harrison Physical Review B 89 (24), 245309, 2014 | 19 | 2014 |
| Hidden magnetism uncovered in a charge ordered bilayer kagome material ScV6Sn6 Z Guguchia, DJ Gawryluk, S Shin, Z Hao, C Mielke III, D Das, I Plokhikh, ... Nature communications 14 (1), 7796, 2023 | 16 | 2023 |
| Low-temperature magnetic crossover in the topological kagome magnet TbMn6Sn6 C Mielke III, WL Ma, V Pomjakushin, O Zaharko, S Sturniolo, X Liu, ... Communications Physics 5 (1), 107, 2022 | 16 | 2022 |
| Hybrid density functional study of structural, bonding, and electronic properties of the manganite series La 1− x Ca x MnO 3 (x= 0, 1 4, 1) R Korotana, G Mallia, Z Gercsi, L Liborio, NM Harrison Physical Review B 89 (20), 205110, 2014 | 14 | 2014 |
| Calculating charged defects using CRYSTAL CL Bailey, L Liborio, G Mallia, S Tomić, NM Harrison Journal of Physics: Conference Series 242 (1), 012004, 2010 | 14 | 2010 |
| Computational prediction of muon stopping sites: A novel take on the unperturbed electrostatic potential method S Sturniolo, L Liborio The Journal of Chemical Physics 153 (4), 2020 | 9 | 2020 |
| Comparison between density functional theory and density functional tight binding approaches for finding the muon stopping site in organic molecular crystals S Sturniolo, L Liborio, S Jackson The Journal of Chemical Physics 150 (15), 2019 | 9 | 2019 |
| Atomic structure of the (001) surface of CuGaSe2 L Liborio, SC Chew, N Harrison Surface science 606 (3-4), 496-504, 2012 | 7 | 2012 |
| Intriguing magnetism of the topological kagome magnet TbMn_6Sn_6 C Mielke III, W Ma, V Pomjakushin, O Zaharko, S Sturniolo, X Liu, ... arXiv preprint arXiv:2101.05763, 2021 | 6 | 2021 |
| Magnetic structure and crystal field states of : and neutron scattering investigations VK Anand, DT Adroja, C Ritter, D Das, HS Nair, A Bhattacharyya, ... Physical Review B 107 (10), 104412, 2023 | 4 | 2023 |
| A muon spectroscopic and computational study of the microscopic electronic structure in thermoelectric hybrid silicon nanostructures C Yue, L Liborio, T Bian, S Sturniolo, J Wright, SP Cottrell, R Khasanov, ... The Journal of Physical Chemistry C 124 (18), 9656-9664, 2020 | 4 | 2020 |
| Ab initio atomistic thermodynamics of the (009) surface of strontium titanate LM Liborio Queen's University of Belfast, 2006 | 2 | 2006 |
