Aims and Scope:

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.

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.

Editorial board


  • Susan Sinnott
    The Pennsylvania State University Department of Materials Science and Engineering, 326 Steidle Building, 16802-7003, University Park, Pennsylvania, United States of America

Associate Editors

  • Jeffrey Hoyt
    McMaster University, Hamilton, Ontario, Canada
  • Yanming Ma
    Jilin University, Changchun, China
  • Douglas Soares Galvao
    State University of Campinas, Campinas, São Paulo, Brazil
  • Alex Travesset
    Iowa State University, Ames, Iowa, United States of America
  • Céline Varvenne
    Aix-Marseille Universite, Marseille, France

Editorial Board

  • Dilpuneet Singh Aidhy
    University of Wyoming, Laramie, Wyoming, United States of America
  • Neil Allan
    University of Bristol, Bristol, United Kingdom
  • Anna Balazs
    University of Pittsburgh, Pittsburgh, Pennsylvania, United States of America
  • 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 of America
  • Markus Buehler
    Massachusetts Institute of Technology Department of Civil and Environmental Engineering, Cambridge, Massachusetts, United States of America
  • Shi-You Chen
    East China Normal University, Shanghai, China
  • KJ Cho
    The University of Texas at Dallas, Richardson, Texas, United States of America
  • Stefano Curtarolo
    Duke University, Durham, North Carolina, United States of America
  • 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
    The Hebrew University of Jerusalem, Jerusalem, Israel
  • Olle G. Heinonen
    Argonne National Laboratory Materials Science Division, Argonne, Illinois, United States of America
  • Tilmann Hickel
    Max Planck Institute for Iron Research GmbH, Dusseldorf, Germany
  • Elizabeth Holm
    Carnegie Mellon University, Pittsburgh, Pennsylvania, United States of America
  • Douglas Irving
    NC State University, Raleigh, North Carolina, United States of America
  • Jianwen Jiang
    National University of Singapore, Singapore, Singapore
  • Hideaki Kasai
    Osaka City University, Osaka, Japan
  • Michael Klein
    Temple University, Philadelphia, Pennsylvania, United States of America
  • Dmitry Kopelevich
    University of Florida, Gainesville, Florida, United States of America
  • Ashlie Martini
    University of California Merced, Merced, California, United States of America
  • Steve Parker
    University of Bath, Bath, United Kingdom
  • Shyue Ping Ong
    University of California San Diego, La Jolla, California, United States of America
  • 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 E. Spearot
    University of Florida Department of Mechanical and Aerospace Engineering, Gainesville, Florida, United States of America
  • David Srolovitz
    University of Pennsylvania Hillel, Philadelphia, Pennsylvania, United States of America
  • Edmund Tarleton
    University of Oxford Department of Engineering Science, Oxford, United Kingdom
  • Katsuyo Thornton
    University of Michigan, Ann Arbor, Michigan, United States of America
  • Blas Pedro Uberuaga
    Los Alamos National Laboratory, Los Alamos, New Mexico, United States of America
  • Axel van de Walle
    Brown University School of Engineering, Providence, Rhode Island, United States of America
  • Su-Huai Wei
    Beijing Computational Science Research Center, Beijing, China
  • Yang Xiang
    The Hong Kong University of Science and Technology, Hong Kong, Hong Kong
  • Aihui Zhou
    Chinese Academy of Sciences, Beijing, China