125 citations · 218 across the 4 of their papers we have counts for
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cond-mat.mtrl-sci2012★ 125 cited
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…
cond-mat.mtrl-sci2009★ 16 cited
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…
cond-mat.mtrl-sci2006
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…