NPJ計(jì)算材料出版高質(zhì)量的研究論文，將計(jì)算方法應(yīng)用于新材料的設(shè)計(jì)，并增強(qiáng)我們對(duì)現(xiàn)有材料的理解。新的計(jì)算技術(shù)——以及對(duì)當(dāng)前方法的改進(jìn)——促進(jìn)了這些目標(biāo)的實(shí)現(xiàn)——也受到歡迎，補(bǔ)充計(jì)算結(jié)果的實(shí)驗(yàn)論文也受到歡迎。代表性期刊范圍包括：現(xiàn)有和新興理論和模擬方法在材料整體（有機(jī)和無(wú)機(jī)）研究中的應(yīng)用和發(fā)展。新材料的結(jié)構(gòu)和性能預(yù)測(cè)，如通過(guò)“材料按設(shè)計(jì)”范式。對(duì)材料基本原理、行為和性能有重要的新理解。綜合/補(bǔ)充實(shí)驗(yàn)工作，用于驗(yàn)證、支持和擴(kuò)展計(jì)算結(jié)果。大數(shù)據(jù)集生成和材料數(shù)據(jù)挖掘的高吞吐量技術(shù)（包括計(jì)算和實(shí)驗(yàn)）。

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.