Aims & Scope

npj Computational Materials publishes high-quality research papers that apply computational approaches for the design of new materials, and for enhancing our understanding of existing ones. New computational techniques – and the refinement of current approaches – that facilitate these aims are also welcome, as are experimental papers that complement computational findings.

Representative journal scope includes:

  • application and development of existing and emerging theoretical and simulation approaches for the study of materials in their entirety (organic and inorganic).
  • structure and property prediction of new materials, such as by the 'materials by design' paradigm.
  • significant new understanding of materials fundamentals, behavior and properties.
  • integrative/complementary experimental works that serve to validate, support and extend computational findings.
  • high-throughput techniques – both computational and experimental – for large data set generation, and materials data mining.