npj Computational Materials

期刊简介：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.

【译文】npj计算材料发表高质量的研究论文，这些论文应用计算方法设计新材料，并增强我们对现有材料的理解。欢迎新的计算技术——以及现有方法的改进——这些技术有助于实现这些目标，以及补充计算发现的实验论文。代表性期刊范围包括：研究材料整体（有机和无机）的现有和新兴理论及模拟方法的应用和开发，如“材料设计”范式。预测新材料（如通过“材料设计”范式）的结构和性能。对材料基本原理、行为和性能的新的重要理解。旨在验证、支持和扩展计算发现的综合/补充实验工作。用于生成大型数据集和材料数据挖掘的计算和实验的高吞吐量技术。