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, enhancement of existing approaches or significant technical computational advances are of interest.

Papers with a focus on simulations must contain new conceptual or computational advances. For example, molecular dynamics using standard force fields, ordinary techniques and reporting conventional average quantities will be rejected without review. Validation of non-first-principles methods and transferability of methods must be included as part of each submission. In-depth discussion of impact, physical properties, and motivation for the system under study is strongly recommended.

Studies including experimental data are of interest, but they must address a relevant theoretical/computational question. Papers that are deemed to be primarily experimental with some supporting theory will be returned without review.

Data-driven materials research and materials informatics has emerged as a powerful technique to complement traditional computational materials science. Consistent with established best practices in data science, it is important that data and code associated with materials informatics studies adhere to FAIR data principles by being Findable, Accessible, Interoperable, and Reusable. FAIR data access also ensures a robust peer review process where results can be reproduced by referees. In a few rare cases, some limitations may prevent the complete public sharing of code and data; for instance, when the data or code is subject to copyright or intellectual property. However, these cases should be rare and considered on a case-by-case basis.

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 methods and algorithms, 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.

Guide for Authors:

Research articles will be assessed based on originality, uniqueness and scientific merit. Manuscripts with significant overlap with existing reported works are likely to be inadmissible.
Not all topics that potentially fall under the category of computational materials science will be accepted. For example, submissions that emphasize small molecules or clusters, focus on the design of components for structural applications, describe performance of an electronic device, or characterize thermal or mass transport without extensive accompanying input and associated discussion from computational materials science methods are best suited for other specialized journals. Additionally, papers that focus on continuum mechanical responses of broad classes of materials are likely better suited for journals that specialize in the mechanics of materials. Papers on biomolecules, drugs, bone, or medical applications will not be considered. In addition, papers on materials such as asphalt, cement, concrete, and related materials will be rejected without review.

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