#### Filter Results:

- Full text PDF available (9)

#### Publication Year

1997

2018

- This year (1)
- Last 5 years (7)
- Last 10 years (14)

#### Publication Type

#### Co-author

#### Journals and Conferences

Learn More

The magnetic ground state of Fe-doped rutile TiO2, an oxide-based dilute magnetic semiconductor, has been investigated within the hybrid-exchange approximation to density-functional theory.â€¦ (More)

- Ehab Ali Ahmad, Giuseppe Mallia, Daniel Kramer, Vasiliki Tileli, Anthony Kucernak, Nicholas M. Harrison
- Physical review letters
- 2012

- Ruth MartÃnez-Casado, Giuseppe Mallia, +4 authors Nicholas M. Harrison
- The Journal of chemical physics
- 2011

He-atom scattering is a well established and valuable tool for investigating surface structure. The correct interpretation of the experimental data requires an accurate description of the He-surfaceâ€¦ (More)

- Ehsan Ahmad, Vasiliki Tileli, +5 authors Nicholas M. Harrison
- 2015

Catalytic activity of perovskites for oxygen reduction (ORR) was recently correlated with bulk d-electron occupancy of the transition metal. We expand on the resultant model, which successfullyâ€¦ (More)

- Ruth MartÃnez-Casado, Giuseppe Mallia, +4 authors Nicholas M. Harrison
- Physical chemistry chemical physics : PCCP
- 2011

An efficient model describing the He-atom scattering process is presented. The He-surface interaction potential is calculated from first principles by exploiting second-order Rayleigh-SchrÃ¶dingerâ€¦ (More)

The scattering of noble gases atoms by surfaces has been widely studied in the last twenty years 1â€“3. In particular, Heatom scattering is potentially an important tool for the ana lysis of surfaceâ€¦ (More)

- Ruth MartÃnez-Casado, Vincent H-Y Chen, Giuseppe Mallia, Nicholas M. Harrison
- The Journal of chemical physics
- 2016

The geometric, electronic, and magnetic properties of bulk chalcopyrite CuFeS2 have been investigated using hybrid-exchange density functional theory calculations. The results are compared withâ€¦ (More)

- Clovis Darrigan, Michel RÃ©rat, Giuseppe Mallia, Roberto Dovesi
- Journal of Computational Chemistry
- 2003

The finite field approach has been implemented in the periodic ab initio CRYSTAL program and been used for calculating the dielectric constants of crystalline LiF and MgO (FCC structure) and BeOâ€¦ (More)

A practical and efficient method for exploiting second order Rayleigh SchrÃ¶dinger perturbation theory to approximate the correlation energy contribution to the London dispersion interaction isâ€¦ (More)

- Filippo Savazzi, Francesca Risplendi, Giuseppe Mallia, Nicholas M. Harrison, Giancarlo Cicero
- The journal of physical chemistry letters
- 2018

Graphene oxide (GO) is a versatile 2D material whose properties can be tuned by changing the type and concentration of oxygen-containing functional groups attached to its surface. However, a detailedâ€¦ (More)