The aim of the journal is to publish papers that advance the field of computational materials science through the application of modern computational methods alone or in conjunction with experimental techniques to discover new materials and investigate existing inorganic materials, such as metals, ceramics, composites, semiconductors, nanostructures, 2D materials, metamaterials, and organic materials, such as polymers, liquid crystals, surfactants, emulsions, and also hybrid materials combining both inorganic and organic components such as polymer nanocomposites, nanocrystal superlattices or surfactant nanoparticle mixtures.Papers that report on the development of new methods or the enhancement of existing approaches are of interest.The scope of the journal includes:obtaining new or enhanced insights into material behavior, properties and phenomena,predicting structure-property relationships for new materials in conjunction with data informatics,novel capabilities of computational tools, technical software and shareware, or cyberinfrastructures.Contributions are accepted in the form of critical reviews, articles, letters and perspectives. Occasional special issues will be organized around a particular theme and some of these will be guest edited.Not all topics that potentially fall under the category of computational materials science will be considered; to find out more please visit the Guide for Authors.
期刊的目的是发表论文，提前计算材料科学领域通过应用现代计算方法的单独或结合实验技术来发现新的材料和调查现有的无机材料，如金属、陶瓷、复合材料、半导体、纳米结构、二维材料，超材料，有机材料，如聚合物、液晶,表面活性剂，乳剂，以及无机和有机组分的混合材料，如聚合物纳米复合材料、纳米晶超晶格或表面活性剂纳米颗粒混合物。关于发展新方法或加强现有方法的报告是令人感兴趣的。期刊的范围包括：获得对物质行为、性质和现象的新的或增强的洞察，结合数据信息学预测新材料的结构-性能关系，计算工具、技术软件和共享软件或网络基础设施的新功能。贡献以评论、文章、信件和观点的形式被接受。偶尔的特刊将围绕一个特定的主题组织，其中一些特刊将由嘉宾编辑。并非所有可能属于计算材料科学范畴的主题都将被考虑;要了解更多，请访问作者指南。
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