170 citations · 599 across the 10 of their papers we have counts for
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cond-mat.mtrl-sci2007★ 12 cited
Melting curve and Hugoniot of molybdenum up to 400 GPa by ab initio simulations
C. Cazorla, M. J. Gillan, S. Taioli +1
We report ab initio calculations of the melting curve and Hugoniot of molybdenum for the pressure range 0-400 GPa, using density functional theory (DFT) in the projector augmented…
cond-mat.mtrl-sci2007★ 99 cited
Ab initio melting curve of molybdenum by the phase coexistence method
C. Cazorla, M. J. Gillan, S. Taioli +1
We report ab initio calculations of the melting curve of molybdenum for the pressure range 0-400 GPa. The calculations employ density functional theory (DFT) with the Perdew-Burke-…
cond-mat.stat-mech2007★ 24 cited
Ab initio statistical mechanics of surface adsorption and desorption: I. HO on MgO (001) at low coverage
D. Alfe`, M. J. Gillan
We present a general computational scheme based on molecular dynamics (m.d.) simulation for calculating the chemical potential of adsorbed molecules in thermal equilibrium on the s…