99 citations · 153 across the 3 of their papers we have counts for
3 papers
cond-mat.mtrl-sci2009★ 42 cited
Mixed ab initio quantum mechanical and Monte Carlo calculations of secondary emission from SiO2 nanoclusters
Simone Taioli, Stefano Simonucci, Lucia Calliari +2
A mixed quantum mechanical and Monte Carlo method for calculating Auger spectra from nanoclusters is presented. The approach, based on a cluster method, consists of two steps. Ab i…
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-…