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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.