NPJ计算材料出版高质量的研究论文，将计算方法应用于新材料的设计，并增强我们对现有材料的理解。新的计算技术——以及对当前方法的改进——促进了这些目标的实现——也受到欢迎，补充计算结果的实验论文也受到欢迎。代表性期刊范围包括：现有和新兴理论和模拟方法在材料整体（有机和无机）研究中的应用和发展。新材料的结构和性能预测，如通过“材料按设计”范式。对材料基本原理、行为和性能有重要的新理解。综合/补充实验工作，用于验证、支持和扩展计算结果。大数据集生成和材料数据挖掘的高吞吐量技术（包括计算和实验）。
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.
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