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.

Research articles will be assessed based on originality, uniqueness and scientific merit. Manuscripts with significant overlap with other reported works are likely to be inadmissible.

Editorial board


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

Advisory Editorial Board Members

  • Vyacheslav Valerievich Bannikov
    Russian Federation
  • Nithaya Chetty
    South Africa
  • Daniel Errandonea
  • Iosif Galanaks
  • Souraya Goumri-Said
    Saudi Arabia
  • Jijin Zhao