C. Massobrio

activity

20082025

most citedImproved modelling of liquid GeSe

_{2}

: the impact of the exchange-correlation functional

73 citations · 74 across the 3 of their papers we have counts for

collaborators

3 papers

cond-mat.mtrl-sci2025★ 1 cited

Atomic scale structure and dynamical properties of (TeO $_{2}$ ) $_{1 - x}$ -(Na $_{2}$ O) $_{x}$ glasses through first-principles modeling and XRD measurements

Firas Shuaib, Assil Bouzid, Remi Piotrowski +10

We resort to first-principles molecular dynamics, in synergy with experiments, to study structural evolution and Na $^{+}$ cation diffusion inside (TeO $_{2}$ ) $_{1 - x}$ -(Na $_{2}$ O) $_{x}$ (x…

cond-mat.mtrl-sci2022

Atomic structure of amorphous SiN: combining Car-Parrinello and Born-Oppenheimer first-principles molecular dynamics

Achille Lambrecht, Carlo Massobrio, Mauro Boero +2

First-principles molecular dynamics is employed to describe the atomic structure of amorphous SiN, a non-stoichiometric compound belonging to the Si $_{x}$ N $_{y}$ family. To produce t…

cond-mat.mtrl-sci2008★ 73 cited

Improved modelling of liquid GeSe $_{2}$ : the impact of the exchange-correlation functional

M. Micoulaut, R. Vuilleumier, C. Massobrio

The structural properties of liquid GeSe $_{2}$ are studied by using first-principles molecular dynamics in conjuncton with the Becke, Lee, Yang and Parr (BLYP) generalized gradient a…

Atomic scale structure and dynamical properties of (TeO2​)1−x​-(Na2​O)x​ glasses through first-principles modeling and XRD measurements

Atomic structure of amorphous SiN: combining Car-Parrinello and Born-Oppenheimer first-principles molecular dynamics

Improved modelling of liquid GeSe2​: the impact of the exchange-correlation functional

Atomic scale structure and dynamical properties of (TeO $_{2}$ ) $_{1 - x}$ -(Na $_{2}$ O) $_{x}$ glasses through first-principles modeling and XRD measurements

Improved modelling of liquid GeSe $_{2}$ : the impact of the exchange-correlation functional