《npj 计算材料学》是在线出版、完全开放获取的国际学术期刊。发表结合计算模拟与设计的材料学一流的研究成果。本刊由中国科学院上海硅酸盐研究所与英国自然出版集团（Nature Publishing Group，NPG）以伙伴关系合作出版。 

　　主编为陈龙庆博士，美国宾州大学材料科学与工程系、工程科学与力学系、数学系的杰出教授。共同主编为陈立东研究员，中国科学院上海硅酸盐研究所研究员高性能陶瓷与超微结构国家重点实验室主任。

　　办刊目的与报道范围

　　《npj 计算材料学》是在线出版、完全开放获取的国际学术期刊，发表各种基于理论指导、设计的材料学和计算模拟并实验合成的材料学领域原始数据论文、综述文章、社评。

　　本刊注重报道的专题包括但不限于以下几个方面： 

　　由设计而合成的材料：通过理论、计算和数据分析而设计或发现材料的新化学组成、新原子/电子结构、新型微结构/异质结构、新结构缺陷，以及外部作用所带来的新性能或原有性能提升。 

• 理论设计后，材料的实验合成、表征及其应用。
• 材料的实验和计算一体化研究。
• 为应用于材料理论设计的各种计算和数据分析工具。
• 为产出材料各种数据而进行的实验合成和表征手段。
• 材料各种数据的产出和分析。
• 通过理论和计算对某种材料令人耳目一新的或更深层次的认识。

　　本刊还将为每篇文章配发专业水平的社评概要，概述全文所包含的重要创新点。 

　　详细的“办刊目的与报道范围”见本刊PDF版Guide for Authors 

　　 (http://www.nature.com/authorguide/npjcompumats/npjcompumats-gta.pdf)  

　　npj Computational Materials is an online only, fully open access journal dedicated to publishing the finest articles on materials by design and integrated computational and experimental materials research. The journal is a partnership between Nature Publishing Group and the Shanghai Institute of Ceramics of the Chinese Academy of Sciences.

　　The Editor-in-Chief is Dr. Long-Qing Chen. Dr Long-Qing Chen is Distinguished Professor of Materials Science and Engineering, Engineering Science and Mechanics, and Mathematics at the Pennsylvania State University.

　　The Co-Editor-in-Chief is Dr. Li-Dong Chen, a Professor of Shanghai Institute of Ceramics, CAS. Prof. Li-Dong Chen is the Director of the State Key Laboratory of High Performance Ceramics and Superfine Microstructure.

　　Aims & Scope

　　npj Computational Materials is an online only, fully open access journal dedicated to publishing original results, review articles, and editorials on materials by design and integrated computational and experimental materials research.

　　Topics of interest to the journal include, but not limited to the following:

　　Materials by design: design or discovery of materials (with new chemistry, new atomic/electronic structures, new microstructures/heterostructures, new defect structures, or new or dramatically enhanced properties under external constraints) guided by theory, computation, and data mining

• Experimental synthesis, characterization, and applications of materials by design
• Integrated experimental and computational studies of materials
• Computational and data mining tools for materials by design
• Experimental synthesis and characterization tools for generating materials data
• Materials data generation and data mining
• Significantly new or enhanced understanding of a material through theory and computation.

　　The journal will also publish a professionally written Editorial Summary to accompany each Article, which will summarise the key issues being addressed within the full article.