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.