期刊的目的是發表論文，提前計算材料科學領域通過應用現代計算方法的單獨或結合實驗技術來發現新的材料和調查現有的無機材料，如金屬、陶瓷、復合材料、半導體、納米結構、二維材料，超材料，有機材料，如聚合物、液晶,表面活性劑，乳劑，以及無機和有機組分的混合材料，如聚合物納米復合材料、納米晶超晶格或表面活性劑納米顆粒混合物。關于發展新方法或加強現有方法的報告是令人感興趣的。期刊的范圍包括：獲得對物質行為、性質和現象的新的或增強的洞察，結合數據信息學預測新材料的結構-性能關系，計算工具、技術軟件和共享軟件或網絡基礎設施的新功能。貢獻以評論、文章、信件和觀點的形式被接受。偶爾的特刊將圍繞一個特定的主題組織，其中一些特刊將由嘉賓編輯。并非所有可能屬于計算材料科學范疇的主題都將被考慮;要了解更多，請訪問作者指南。

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.