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

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, Jilin, 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
  • Céline Varvenne
    Aix-Marseille I University, Marseille, France

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