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.
materials properties, computational modeling
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