activity
19982026
most citedFirst-principles calculations that clarify energetics and reactions of oxygen adsorption and carbon desorption on 4H-SiC () surface

14 citations · 15 across the 7 of their papers we have counts for

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Showing 2022Show all

2 papers · 1 filter

cond-mat.mtrl-sci2022★ 1 cited

Structural, hydrogen bonding and dipolar properties of alkyl imidazolium-based ionic liquids: a classical and first-principles molecular dynamics study

Irene Amiehe Essomba, Mauro Boero, Kerstin Falk +1

Ionic liquids (ILs) feature a tailorable and wide range of structural, chemical and electronic properties that make this class of materials suitable to a broad variety of forefront…

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 SiN family. To produce t…