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The Computational Materials Science section focuses on the development and state-of-the art applications of computational and theoretical approaches to the fields of materials science and engineering. It calls for high-quality computational investigations on all classes of methods and/or materials and their structures.Read More
The Computational Materials Science section focuses on the development and state-of-the art applications of computational and theoretical approaches to the fields of materials science and engineering. It calls for high-quality computational investigations on all classes of methods and/or materials and their structures. Of specific interest are investigations that provide novel insights into material behavior, properties and phenomena, new methods and/or simulation protocols, as well as prediction of structure-property relationships for new materials. Topics include, but are not limited to:
· Ab-initio and semi-empirical methods
· Density Functional Theory
· QM/MM approaches
· Molecular Dynamics
· Ab-initio Dynamics
· Quantum Dynamics
· Force field/molecular mechanics methods
· Macromolecular structure prediction and dynamics
· Computer-aided molecular design and modeling
· New methodologies and/or simulation protocols
· Machine learning applied to materials design and/or materials characterizations
Strong emphasis is given to the improvement, benchmarking and the state-of-the-art implementation of methods that bridge orders of magnitude by the development and validation of transferable parameters or by the definition of interfaces between methodologies. Work focusing on the mechanical responses of materials is better suited to our Mechanics of Materials section.
Indexed in: Scopus, Google Scholar, DOAJ, CrossRef, Chemical Abstracts Service (CAS), Emerging Sources Citation Index, CLOCKSS
Computational Materials Science welcomes submissions of the following article types: Correction, Editorial, Mini Review, Original Research, Perspective and Review.
All manuscripts must be submitted directly to the section Computational Materials Science, where they are peer-reviewed by the Associate and Review Editors of the specialty section.
Articles published in the section Computational Materials Science will benefit from the Frontiers impact and tiering system after online publication. Authors of published original research with the highest impact, as judged democratically by the readers, will be invited by the Chief Editor to write a Frontiers Focused Review - a tier-climbing article. This is referred to as "democratic tiering". The author selection is based on article impact analytics of original research published in all Frontiers specialty journals and sections. Focused Reviews are centered on the original discovery, place it into a broader context, and aim to address the wider community across all of Materials.
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