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
Editor-in-Chief
- 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