Giuseppe Mallia
Giuseppe Mallia
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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
Electronic structure of the Ti 4 O 7 Magnéli phase
L Liborio, G Mallia, N Harrison
Physical Review B 79 (24), 245133, 2009
Defect physics of CuGaS 2
CL Bailey, L Liborio, G Mallia, S Tomić, NM Harrison
Physical Review B 81 (20), 205214, 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
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
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
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
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
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
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
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
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
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
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
The stability of LaMnO 3 surfaces: a hybrid exchange density functional theory study of an alkaline fuel cell catalyst
EA Ahmad, G Mallia, D Kramer, AR Kucernak, NM Harrison
Journal of Materials Chemistry A 1 (37), 11152-11162, 2013
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
A quantum-mechanical study of the adsorption of prototype dye molecules on rutile-TiO 2 (110): a comparison between catechol and isonicotinic acid
F Risplendi, G Cicero, G Mallia, NM Harrison
Physical Chemistry Chemical Physics 15 (1), 235-243, 2013
Optimizing Oxygen Reduction Catalyst Morphologies from First Principles
EA Ahmad, V Tileli, D Kramer, G Mallia, KA Stoerzinger, Y Shao-Horn, ...
The Journal of Physical Chemistry C 119 (29), 16804-16810, 2015
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
Approaching an exact treatment of electronic correlations at solid surfaces: The binding energy of the lowest bound state of helium adsorbed on MgO (100)
R Martinez-Casado, D Usvyat, L Maschio, G Mallia, S Casassa, J Ellis, ...
Physical Review B 89 (20), 205138, 2014
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