Special Issue "Advanced Calculations of Electronic, Magnetic, Structural, and Mechanical Properties of Solids"

A special issue of Computation (ISSN 2079-3197). This special issue belongs to the section "Computational Chemistry".

Deadline for manuscript submissions: 31 December 2018

Special Issue Editor

Guest Editor
Dr. Vincenzo Lordi

Lawrence Livermore National Laboratory, Livermore, United States
Website | E-Mail
Interests: computational materials science; density functional theory; molecular dynamics; kinetic Monte Carlo; semiconductors; interfaces; defects; optoelectronics; electrochemistry; spectroscopy; electron microscopy; materials for energy

Special Issue Information

Dear Colleagues,

This Special Issue will consist of manuscripts describing state-of-the-art methodologies for predicting the properties of solid state materials from their atomic structures.

Topics of interest include, but are not limited to, methods for the accurate determination of electronic and magnetic properties of materials under ordinary or extreme conditions; emergent properties of materials at the mesocale; methods to treat highly-correlated electronic structure of materials; structure search algorithms for predicting the atomic structure of unknown and new phases of matter; mechanical response of materials at the atomistic and higher length scales; and the dynamic response of these properties under external stimuli. Manuscripts that emphasize either method development or applications are encouraged. Both original papers and review articles are welcome; authors interested in submitting a review article are encouraged to contact the editor in advance to discuss the scope.

Dr. Vincenzo Lordi
Guest Editor

Manuscript Submission Information

Manuscripts should be submitted online at www.mdpi.com by registering and logging in to this website. Once you are registered, click here to go to the submission form. Manuscripts can be submitted until the deadline. All papers will be peer-reviewed. Accepted papers will be published continuously in the journal (as soon as accepted) and will be listed together on the special issue website. Research articles, review articles as well as short communications are invited. For planned papers, a title and short abstract (about 100 words) can be sent to the Editorial Office for announcement on this website.

Submitted manuscripts should not have been published previously, nor be under consideration for publication elsewhere (except conference proceedings papers). All manuscripts are thoroughly refereed through a single-blind peer-review process. A guide for authors and other relevant information for submission of manuscripts is available on the Instructions for Authors page. Computation is an international peer-reviewed open access quarterly journal published by MDPI.

Please visit the Instructions for Authors page before submitting a manuscript. The Article Processing Charge (APC) for publication in this open access journal is 350 CHF (Swiss Francs). Submitted papers should be well formatted and use good English. Authors may use MDPI's English editing service prior to publication or during author revisions.


  • Predictive computational materials science
  • Atomic structure of materials
  • Electronic structure
  • Magnetic properties
  • Mechanical properties
  • Highly-correlated materials
  • Emergent behavior of materials
  • Dynamical properties of materials

Published Papers

This special issue is now open for submission.
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