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Modeling phase separation in polymer-derived silicon carbonitride ceramics through extended machine learning molecular dynamics
Fabien Mortier, Sylvian Cadars, Olivier Masson +5
Polymer-derived ceramics combine the thermal stability of ceramics with the versatile properties of carbon domains, but modeling their atomic-scale evolution during processing rema…
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…
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…