Aims & Scope

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. 

npj Computational Materials additionally publishes critical discussion and analysis-based Reviews, and thought-provoking Perspectives.