| The performance of hybrid density functionals in solid state chemistry F Corà, M Alfredsson, G Mallia, DS Middlemiss, WC Mackrodt, R Dovesi, ... Principles and Applications of Density Functional Theory in Inorganic …, 2004 | 264 | 2004 |
| Electronic structure of the Ti 4 O 7 Magnéli phase L Liborio, G Mallia, N Harrison Physical Review B 79 (24), 245133, 2009 | 112 | 2009 |
| Electronic structure of the Ti4O7 Magneacuteli phase L Liborio, G Mallia, N Harrison AMER PHYSICAL SOC, 2009 | 112 | 2009 |
| Defect physics of CuGaS 2 CL Bailey, L Liborio, G Mallia, S Tomić, NM Harrison Physical Review B 81 (20), 205214, 2010 | 89 | 2010 |
| Implementation of the finite field perturbation method in the CRYSTAL program for calculating the dielectric constant of periodic systems C Darrigan, M Rérat, G Mallia, R Dovesi Journal of computational chemistry 24 (11), 1305-1312, 2003 | 75 | 2003 |
| F center in LiF: A quantum mechanical ab initio investigation of the hyperfine interaction between the unpaired electron at the vacancy and its first seven neighbors G Mallia, R Orlando, C Roetti, P Ugliengo, R Dovesi Physical Review B 63 (23), 235102, 2001 | 63 | 2001 |
| Magnetic moment and coupling mechanism of iron-doped rutile TiO 2 from first principles G Mallia, NM Harrison Physical Review B 75 (16), 165201, 2007 | 62 | 2007 |
| An efficient method for computing the binding energy of an adsorbed molecule within a periodic approach. The application to vinyl fluoride at rutile TiO< sub> 2</sub>(110) surface J Scaranto, G Mallia, NM Harrison Computational Materials Science 50 (7), 2080-2086, 2011 | 54 | 2011 |
| 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 | 51 | 2011 |
| 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 | 44 | 2012 |
| 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), 023519, 2011 | 44 | 2011 |
| Ab initio complex band structure of conjugated polymers: Effects of hydrid density functional theory and GW schemes A Ferretti, G Mallia, L Martin-Samos, G Bussi, A Ruini, B Montanari, ... Physical Review B 85 (23), 235105, 2012 | 43 | 2012 |
| Parallel implementation of the ab initio CRYSTAL program: electronic structure calculations for periodic systems IJ Bush, S Tomić, BG Searle, G Mallia, CL Bailey, B Montanari, ... Proceedings of the Royal Society of London A: Mathematical, Physical and …, 2011 | 43 | 2011 |
| Periodic quantum mechanical simulation of the He–MgO (100) interaction potential R Martinez-Casado, G Mallia, D Usvyat, L Maschio, S Casassa, M Schütz, ... The Journal of chemical physics 134 (1), 014706, 2011 | 41 | 2011 |
| Unravelling some of the structure–property relationships in graphene oxide at low degree of oxidation F Savazzi, F Risplendi, G Mallia, NM Harrison, G Cicero The journal of physical chemistry letters 9 (7), 1746-1749, 2018 | 36 | 2018 |
| First-Principles Study of the Water Adsorption on Anatase (101) as a Function of the Coverage R Martinez-Casado, G Mallia, NM Harrison, R Pérez The Journal of Physical Chemistry C 122 (36), 20736-20744, 2018 | 35 | 2018 |
| Tunable, Low Optical Loss Strontium Molybdate Thin Films for Plasmonic Applications MP Wells, B Zou, BG Doiron, R Kilmurray, AP Mihai, RFM Oulton, ... Advanced Optical Materials 5 (22), 2017 | 34 | 2017 |
| A quantum-mechanical study of the vinyl fluoride adsorbed on the rutile TiO< sub> 2</sub>(110) surface J Scaranto, G Mallia, S Giorgianni, CM Zicovich-Wilson, B Civalleri, ... Surface science 600 (2), 305-317, 2006 | 32 | 2006 |
| A quantum mechanical study of water adsorption on the (110) surfaces of rutile SnO 2 and TiO 2: investigating the effects of intermolecular interactions using hybrid-exchange … M Patel, FF Sanches, G Mallia, NM Harrison Physical Chemistry Chemical Physics 16 (39), 21002-21015, 2014 | 27 | 2014 |
| The Effect of Surface Reconstruction on the Oxygen Reduction Reaction Properties of LaMnO3 R Ignatans, G Mallia, EA Ahmad, L Spillane, KA Stoerzinger, Y Shao-Horn, ... The Journal of Physical Chemistry C 123 (18), 11621-11627, 2019 | 25 | 2019 |
