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Application of Computer Simulation in Materials Science of Molecules II

A special issue of Molecules (ISSN 1420-3049). This special issue belongs to the section "Computational and Theoretical Chemistry".

Deadline for manuscript submissions: 31 December 2024 | Viewed by 154

Special Issue Editor

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Guest Editor
School of Chemistry and Chemical Engineering, Harbin Institute of Technology, Harbin 150001, China
Interests: computer simulations; nanomaterials; biomaterials; composites; catalysts; surfaces; interfaces
Special Issues, Collections and Topics in MDPI journals

Special Issue Information

Dear Colleagues,

The Special Issue will publish papers on applications of computer simulation in areas spanning multidisciplinary fields, such as chemistry, biology, and engineering. Potential materials include nanomaterials, biomaterials, composites, catalysts, surfaces, and interfaces. The computing methods used widely cover first-principle calculations, molecular dynamics, and statistical mechanics. The theoretical studies focus on the understanding of materials with novel electronic structures, and optical, electrical, magnetic, catalytic, and mechanical properties at the atomic level.

The scope of this Issue includes, but is not limited to:

  • Designing new materials for energy, catalysis, biology, and other applications;
  • Understanding the structure, property, performance relationships and their underlying mechanisms;
  • Developing new computer programs for studying materials.

Prof. Dr. Li Yang
Guest Editor

Manuscript Submission Information

Manuscripts should be submitted online at 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 submissions that pass pre-check are 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. Molecules is an international peer-reviewed open access semimonthly 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 2700 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.


  • computer simulations
  • nanomaterials
  • biomaterials
  • composites
  • catalysts
  • surfaces
  • interfaces

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Published Papers

This special issue is now open for submission.
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