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.

Special Issue on 5th Rising Stars Award in Computational Materials Science 2024
Submission Date: 2025-03-31

We are seeking nominations for the Rising Stars in Computational Materials Science special issue and prize. The aim of this initiative is to recognize the accomplishments and promise of researchers in the early stages of their independent careers and draw international attention to the work they are doing.

Guest editors:

Prof. Dr. Susan Sinnott (Editor-in-Chief)
The Pennsylvania State University Department of Materials Science and Engineering, Pennsylvania, USA

Special issue information:

Once the nominations have been received, the editors of Computational Materials Science will invite a selection of the nominees to submit a short review paper outlining their work and the impact it has made on the field. The papers invited for inclusion in the Rising Stars initiative will feature in a special issue of Computational Materials Science. All authors in this issue will receive a certificate outlining their selection, and there will be one recipient of the overall prize of $1000 who will also be invited to join the Editorial Board of Computational Materials Science. The criteria for the prize will be based on degree of scientific innovation outlined in the review, impact of the research, and the overall quality of the paper.

1st Rising Stars Prize Recipients: Mattieu Bauchy and Ed Tarleton
2nd Rising Stars Prize Recipient: Maryam Ghazisaeidi
3rd Rising Stars Prize Recipient: Ryan Jacobs
4th Rising Stars Prize Recipient: Bin Ouyang

Nomination Guidelines:

    Candidates should be within 10 years of receiving their PhD,
    Candidates are active in the area of computational materials science and engineering. All aspects of modern materials modeling are of interest, including quantum chemical methods, density functional theory, semi-empirical and classical approaches, statistical mechanics, atomic-scale simulations, mesoscale modeling, and phase-field techniques. The nominee's work may involve properties of materials or phenomena associated with their design, synthesis, processing, characterization, and utilization. Most materials are of interest, including metals, ceramics, electronic materials, polymers, and composites. Research that focuses on computational molecular or nanocluster chemistry, biochemistry or biomedical modeling, continuum level mechanics of materials, or structural materials, such as concrete, will generally fall outside the scope of this award.
    Candidate must be nominated via the Questionnaire. The nomination must include:

    Short CV of nominated person
    Year of completion of PhD and additional supporting information if more than 10 years ago (e.g. career break, etc)
    Area of research nominee is involved in
    A letter that illustrates why this person qualifies for the award

Manuscript submission information:

The information you provide will only be used for the administration of the Awards. Full Terms and Conditions are available online.

Timeline: 

    5 May 2024: Call for nominations are sent out and begin to be accepted.
    30 Sep 2024: Deadline for nominations from the Editorial Board of Computational Materials Science and the community of computational materials science at large
    15 Dec 2024: Finalists selected, and the editors of Computational Materials Science will invite a selection of the nominees to submit a short review on their specific area of research. The submission portal "VSI: 5th Rising Star" will open. Guidelines for the review can be found here.
    31 March 2025: All papers due to the journal. Submission portal will close, the papers will be reviewed and published in a special section in Computational Materials Science and MaterialsToday.com.
    15 May 2025: Editorial Board of Computational Materials Science will select the recipient of the overall prize. The virtual special issue will be wrapped up.