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 investigate existing inorganic and organic materials as well as to discover new materials. Papers that report on the development of new methods or the enhancement of existing approaches are of particular 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
    Materials Science and Engineering, Pennsylvania State University, 111 Research Unit A, University Park, Pennsylvania, 16801, USA

Associate Editors

  • Jeffrey Hoyt
    Santa Fe, New Mexico, USA
  • Yanming Ma
    Jilin University, Changchun, China
  • Douglas Soares Galvao
    Universidade Estadual de Campinas (UNICAMP), Campinas, SP, Brazil
  • Frédéric Soisson
    CEA Saclay, France
  • Alex Travesset
    Iowa State University, Ames, Iowa, USA

Editorial Board

  • Neil Allan
    University of Bristol, Bristol, UK
  • Anna Balazs
    University of Pittsburgh, Pittsburgh, Pennsylvania, USA
  • Gerard Barkema
    Universiteit Leiden, Leiden, Netherlands
  • Olga Barrera
    University of Oxford, Oxford, England, UK
  • Markus Buehler
    Massachusetts Institute of Technology, Cambridge, Massachusetts, USA
  • Shi-You Chen
    East China Normal University, Shanghai, China
  • KJ Cho
    University of Texas at Dallas, Richardson, Texas, USA
  • Stefano Curtarolo
    Duke University, Durham, North Carolina, USA
  • Wenhui Duan
    Tsinghua University, Beijing, China
  • Chu-Chun Fu
    CEA Saclay, Paris, France
  • Julian Gale
    Curtin University of Technology, Perth, Western Australia, Australia
  • Charles-André Gandin
    MINES ParisTech, Paris, France
  • Benny Gerber
    Hebrew University of Jerusalem, Jerusalem, Israel
  • Olle G. Heinonen
    Argonne National Laboratory, Lemont, Illinois, USA
  • Tilmann Hickel
    Max Planck Institut (MPI) für Eisenforschung, Düsseldorf, Germany
  • Elizabeth Holm
    Carnegie Mellon University, Pittsburgh, Pennsylvania, USA
  • Douglas Irving
    North Carolina State University, Raleigh, North Carolina, USA
  • Hideaki Kasai
    Osaka City University, Japan
  • Michael Klein
    Temple University, Philadelphia, Pennsylvania, USA
  • Dmitry Kopelevich
    University of Florida, Gainesville, Florida, USA
  • Ashlie Martini
    University of California at Merced, Merced, California, USA
  • Steve Parker
    University of Bath, Claverton Down, Bath, England, UK
  • Shyue Ping Ong
    University of California at San Diego (UCSD), La Jolla, California, USA
  • Giovanni Pizzi
    École Polytechnique Fédérale de Lausanne (EPFL), Lausanne, Switzerland
  • Timon Rabczuk
    Bauhaus-Universität Weimar, Weimar, Germany
  • Franz Roters
    Max Planck Institut (MPI) für Eisenforschung, Düsseldorf, Germany
  • Siqi Shi
    Shanghai University, Shanghai, China
  • Douglas Spearot
    University of Florida, Gainesville, Florida, USA
  • David Srolovitz
    University of Pennsylvania, Philadelphia, Pennsylvania, USA
  • Katsuyo Thornton
    University of Michigan, Ann Arbor, Michigan, USA
  • Blas Pedro Uberuaga
    Los Alamos National Laboratory, Los Alamos, New Mexico, USA
  • Axel van de Walle
    Brown University, Providence, Rhode Island, USA
  • Su-Huai Wei
    Beijing Computational Science Research Center, Beijing, China
  • Aihui Zhou
    Chinese Academy of Sciences, Beijing, China