125 citations · 218 across the 4 of their papers we have counts for
4 papers
Assessment of density functional theory for iron(II) molecules across the spin-crossover transition
A. Droghetti, D. Alfè, S. Sanvito
Octahedral Fe molecules are particularly interesting as they often exhibit a spin-crossover transition. In spite of the many efforts aimed at assessing the performances of d…
The kinetics of homogeneous melting beyond the limit of superheating
D. Alfè, C. Cazorla, M. J. Gillan
Molecular dynamics simulation is used to study the time-scales involved in the homogeneous melting of a superheated crystal. The interaction model used is an embedded-atom model fo…
Melting properties of a simple tight-binding model of transition metals: I.The region of half-filled d-band
C. Cazorla, D. Alfè, M. J. Gillan
We present calculations of the free energy, and hence the melting properties, of a simple tight-binding model for transition metals in the region of d-band filling near the middle…
The energetics of water on oxide surfaces by quantum Monte Carlo
D. Alfe`, M. J. Gillan
Density functional theory (DFT) is widely used in surface science, but gives poor accuracy for oxide surface processes, while high-level quantum chemistry methods are hard to apply…