The journal covers computational modeling of materials properties and phenomena, ranging from the synthesis, characterization and processing of materials, structures and devices to the numerical methodology of materials simulations.

Any contributions on quantum, classical and statistical mechanical studies, such as, but not limited to:

• First-principle calculations
• Density-functional theory
• Atomic and molecular-scale simulations, e.g. Monte Carlo and Molecular Dynamics techniques
• Semi-empirical, e.g. tight-binding, ab-initio methods and embedded-atom methods
• Other modeling techniques using macroscopic input, e.g. FE-methods.

Any contributions on properties of materials including electronic, magnetic, dynamical, transport, mechanical, growth, formation process and thermo-dynamical properties of nanoscale systems and materials such as but not limited to:

• Metals and alloys,
• Semiconductors, insulators, superconductors,
• Biomaterials, polymers, ceramics
• Composites in liquid, crystal, amorphous and cluster-like states.

Editorial board


  • H. Dreyssé
    IPCMS-GEMME, 23 rue du Loess BP 20 Cr, 67037, Strasbourg, France