97 citations · 262 across the 12 of their papers we have counts for
3 papers · 1 filter
The penetration barrier of water through graphynes' pores: first-principles predictions and force field optimization
Massimiliano Bartolomei, Estela Carmona-Novillo, Marta I. Hernández +4
Graphynes are novel two-dimensional carbon-based materials that -due to their nanoweb-like structure- have been proposed as molecular filters, especially for water purification tec…
Exact Electronic Potentials in Coupled Electron-Ion Dynamics
Yasumitsu Suzuki, Ali Abedi, Neepa T. Maitra +2
We develop a novel approach to the coupled motion of electrons and ions that focuses on the dynamics of the electronic subsystem. Usually the description of electron dynamics invol…
Electron-electron and electron-phonon correlation effects on the finite temperature electronic and optical properties of zb-GaN
Hiroki Kawai, Koichi Yamashita, Elena Cannuccia +1
We combine the effect of the electron-electron and electron-phonon interactions to study the electronic and optical properties of zb-GaN. We show that only by treating the two effe…