100 citations · 417 across the 18 of their papers we have counts for
3 papers · 1 filter
Valence and conduction bands engineering in halide perovskites for solar cell applica- tions
Simone Meloni, Giulia Palermo, Negar Ashari Astani +3
We performed ab initio simulations aimed at identifying the atomistic and electronic structure origin of the high valence and conduction band, and band gap tunability of halide per…
Mechanism of the Cassie-Wenzel transition via the atomistic and continuum string methods
Alberto Giacomello, Simone Meloni, Marcus Mueller +1
The string method is a general and flexible strategy to compute the most probable transition path for an activated process (rare event). We apply here the atomistic string method i…
Relaxation of a steep density gradient in a simple fluid: comparison between atomistic and continuum modeling
Meisam Pourali, Simone Meloni, Francesco Magaletti +3
We compare dynamical nonequilibrium molecular dynamics and continuum simulations of the dynamics of relaxation of a fluid system characterized by a non uniform density profile. Res…