Molecular Dynamics Simulations of Disordered Materials

The atomic structure of network forming glass systems.- First-principles molecular dynamics methods applied to glasses.- Computational Modeling of Glasses: A QSPR perspective.- Novel methods for modeling network glasses modeling of silicate liquids.- The numerical challenge of sampling the energy landscape and the long-time dynamics of amorphous networks.- Topology and rigidity in connection to the understanding of the atomic structure of glasses.- Network modeling in variable dimensions.- Issues encountered during some recent molecular dynamics studies of glasses.- Recrystallization of silicon by classical molecular dynamics.- Surface properties of disordered silica during quenching.- First principles modeling of silicate liquids and glasses: interplay among structural, electronic and vibrational properties.- Structure of network-forming glasses: new insights from a combined experimental and computational NMR approach.- First-principles modeling of chalcogenides.- Challenges in modeling mixed ionic-covalent glass formers.- Challenges in molecular dynamics simulations of multicomponent oxide glasses.- Ring statistics and the atomic structure of B2O3, B2S3 et B2O3-SiO2.- Structural Insight into Transition Metal Oxide containing glasses by Molecular Dynamic Simulations.- Rationalizing the behavior of glasses for biomedical applications through classical and ab-initio simulations.- Recent first-principles molecular dynamics work on phase change materials.- Metadynamics simulations of crystallization in phase-change materials.- Structure and stability of chalcogenide glasses: Ab initio studies of Ge-Sb-Te compounds.- Computer simulations of phase-change memory materials.- Neural network potentials vs first principles calculations to calculate the physical properties of phase change materials.