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List of works by Giuseppe Mallia

A combined thermodynamics and first principles study of the electronic, lattice and magnetic contributions to the magnetocaloric effect in La0.75Ca0.25MnO3

A hybrid-exchange density functional study of Ca-doped LaMnO3

A hybrid-exchange density functional study of the bonding and electronic structure in bulk CuFeS2.

scientific article

A quantum mechanical study of water adsorption on the (110) surfaces of rutile SnO2 and TiO2: investigating the effects of intermolecular interactions using hybrid-exchange density functional theory

scientific article published on 30 June 2014

A quantum-mechanical study of the adsorption of prototype dye molecules on rutile-TiO2(110): a comparison between catechol and isonicotinic acid

scientific article published on 16 November 2012

A quantum-mechanical study of the vinyl fluoride adsorbed on the rutile TiO2(110) surface

Ab initio calculation of the MgO(100) interaction with He and Ne: a HF + MP2 and HF + MP2(B3LYP) comparison

scientific article published on 28 September 2011

Ab initiocomplex band structure of conjugated polymers: Effects of hydrid density functional theory andGWschemes

scholarly article in Physical Review B, vol. 85 no. 23, June 2012

An alternative approach for the calculation of correlation energy in periodic systems: a hybrid MP2(B3LYP) study of the He–MgO(100) interaction

scientific article published on 10 March 2011

An efficient method for computing the binding energy of an adsorbed molecule within a periodic approach. The application to vinyl fluoride at rutile TiO2(110) surface

Approaching an exact treatment of electronic correlations at solid surfaces: The binding energy of the lowest bound state of helium adsorbed on MgO(100)

article

Calculating charged defects using CRYSTAL

Chemistry of defect induced photoluminescence in chalcopyrites: The case of CuAlS2

Comment on “2D Atomic Mapping of Oxidation States in Transition Metal Oxides by Scanning Transmission Electron Microscopy and Electron Energy-Loss Spectroscopy”

scientific article published in Physical Review Letters

Defect physics ofCuGaS2

scholarly article in Physical Review B, vol. 81 no. 20, May 2010

Diffraction of helium on MgO(100) surface calculated from first-principles

article

Electronic structure of theTi4O7Magnéli phase

scholarly article in Physical Review B, vol. 79 no. 24, June 2009

Fcenter in LiF: A quantum mechanicalab initioinvestigation of the hyperfine interaction between the unpaired electron at the vacancy and its first seven neighbors

scientific article published on 10 May 2001

He-atom scattering from MgO(100): calculating diffraction peak intensities with a semi ab initio potential

scientific article published on 12 July 2011

Hybrid density functional study of structural, bonding, and electronic properties of the manganite seriesLa1−xCaxMnO3(x=0,14,1)

scholarly article in Physical Review B, vol. 89 no. 20, May 2014

Hybrid exchange density functional study of vicinal anataseTiO2surfaces

scholarly article in Physical Review B, vol. 89 no. 24, June 2014

Implementation of the finite field perturbation method in the CRYSTAL program for calculating the dielectric constant of periodic systems

scientific article

Magnetic moment and coupling mechanism of iron-doped rutileTiO2from first principles

scholarly article in Physical Review B, vol. 75 no. 16, April 2007

Optimizing Oxygen Reduction Catalyst Morphologies from First Principles

Parallel implementation of the ab initio CRYSTAL program: electronic structure calculations for periodic systems

scientific article published in 2011

Periodic quantum mechanical simulation of the He–MgO(100) interaction potential

article

Simulating Constant Current STM Images of the Rutile TiO2 (110) Surface for Applications in Solar Water Splitting

Surface morphology ofCuFeS2: The stability of the polar(112)/(112¯)surface pair

scholarly article in Physical Review B, vol. 92 no. 15, October 2015

The anisotropy of dielectric properties in the orthorhombic and hexagonal structures of Anhydrite – an ab initio and hybrid DFT study

scientific article published in October 2006

The stability of LaMnO3 surfaces: a hybrid exchange density functional theory study of an alkaline fuel cell catalyst

The structure of water on rutile TiO2(110) for applications in solar hydrogen production: towards a predictive model using hybrid-exchange density functional theory

Thermodynamic stability of LaMnO3and its competing oxides: A hybrid density functional study of an alkaline fuel cell catalyst

scholarly article in Physical Review B, vol. 84 no. 8, August 2011

Tunable, Low Optical Loss Strontium Molybdate Thin Films for Plasmonic Applications

Water adsorption on rutile TiO2(110) for applications in solar hydrogen production: A systematic hybrid-exchange density functional study

scholarly article in Physical Review B, vol. 86 no. 4, July 2012

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