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.

Research articles

Editor-in-Chief
Susan Sinnott
Penn State Department of Materials Science and Engineering, 326 Steidle Building, University Park, Pennsylvania, 16802-7003, United States
Associate Editors
Jeffrey Hoyt
McMaster University, USA
Yanming Ma
Jilin University, Changchun, China
Douglas Soares Galvao
State University of Campinas, Campinas, São Paulo, Brazil
Frédéric Soisson
French Alternative Energies and Atomic Energy Commission Saclay Center, Gif sur Yvette, France
Alex Travesset
Iowa State University, Ames, Iowa, United States
Editorial Board
Neil Allan
University of Bristol, Bristol, United Kingdom
Anna Balazs
University of Pittsburgh, Pittsburgh, Pennsylvania, United States
Gerard Barkema
Leiden University, Leiden, Netherlands
Olga Barrera
University of Oxford, Oxford, United Kingdom
Mathieu Bauchy
University of California Los Angeles, Los Angeles, California, United States
Markus Buehler
Massachusetts Institute of Technology, Cambridge, Massachusetts, United States
Shi-You Chen
East China Normal University, Shanghai, China
KJ Cho
University of Texas at Dallas, Richardson, Texas, United States
Stefano Curtarolo
Duke University, Durham, North Carolina, United States
Wenhui Duan
Tsinghua University, Beijing, China
Chu-Chun Fu
French Alternative Energies and Atomic Energy Commission Saclay Center, Gif sur Yvette, France
Julian Gale
Curtin University, Perth, Western Australia, Australia
Charles-André Gandin
ParisTech, Paris, France
Benny Gerber
Hebrew University of Jerusalem, Jerusalem, Israel
Olle G. Heinonen
Argonne National Laboratory Materials Science Division, Argonne, Illinois, United States
Tilmann Hickel
Max Planck Institute for Iron Research GmbH, Dusseldorf, Germany
Elizabeth Holm
Carnegie Mellon University, Pittsburgh, Pennsylvania, United States
Douglas Irving
North Carolina State University, Raleigh, North Carolina, United States
Jianwen Jiang
National University of Singapore, Singapore, Singapore
Hideaki Kasai
Osaka City University, Osaka, Japan
Michael Klein
Temple University, Philadelphia, Pennsylvania, United States
Dmitry Kopelevich
University of Florida, Gainesville, Florida, United States
Ashlie Martini
University of California Merced, Merced, California, United States
Steve Parker
University of Bath, Bath, United Kingdom
Shyue Ping Ong
University of California San Diego, La Jolla, California, United States
Giovanni Pizzi
Federal Polytechnic School of Lausanne, Lausanne, Switzerland
Timon Rabczuk
Bauhaus University Weimar Institute of Structural Mechanics, Weimar, Germany
Franz Roters
Max Planck Institute for Iron Research GmbH, Dusseldorf, Germany
Siqi Shi
Shanghai University, Shanghai, China
Douglas Spearot
University of Florida, Gainesville, Florida, United States
David Srolovitz
University of Pennsylvania Hillel, Philadelphia, Pennsylvania, United States
Edmund Tarleton
University of Oxford Department of Materials, Oxford, United Kingdom
Katsuyo Thornton
University of Michigan, Ann Arbor, Michigan, United States
Blas Pedro Uberuaga
Los Alamos National Laboratory, Los Alamos, New Mexico, United States
Axel van de Walle
Brown University School of Engineering, Providence, Rhode Island, United States
Su-Huai Wei
Beijing Computational Science Research Center, Beijing, China
Aihui Zhou
Chinese Academy of Sciences, Beijing, China