Special Issue "Application of Symmetry in In-Silico Studies of Materials"

A special issue of Symmetry (ISSN 2073-8994). This special issue belongs to the section "Chemistry: Symmetry/Asymmetry".

Deadline for manuscript submissions: 31 January 2024 | Viewed by 363

Special Issue Editors

Department of Physics, University of Petroleum and Energy Studies, Bidholi, Dehradun 248007, India
Interests: radiation stability; nuclear materials; ion beam; density functional theory
Department of Physics, School of Engineering, University of Petroleum and Energy Studies (UPES), Dehradun 248007, India
Interests: materials modelling and simulations; first-principles-based DFT simulations; MD and fore-field calculations; CO2 capture and conversion; gas sensors; 2D materials–heterostructures
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Special Issue Information

Dear Colleagues,

This Special Issue's objective is to compile recent developments in the theoretical investigations of the structural, electronic, vibrational, optical, and mechanical properties of atomic and molecular clusters of different crystal symmetry using first-principle calculations. It is evident that in silico methods that involve density functional theory (DFT) can be used to research significant materials in real-world applications and can also be utilized to create new compounds. The investigation of a variety of properties, including structural, electronic, optical, mechanical and vibrational properties, greatly benefits from the use of DFT computations. A thorough grasp of their characteristics is required to enhance the attributes of materials. In silico investigations make it possible to considerably simplify the interpretation of experimental data. It is, thus, without a doubt one of the most popular methods in materials science. It is now possible to work with complicated structures that contain numerous atoms in each cell and produce more realistic simulation results, due to the ongoing advancements in computational methods and codes, as well as increased processing capacity.

Dr. Ratnesh K. Pandey
Dr. Abhishek K. Mishra
Guest Editors

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 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. Symmetry is an international peer-reviewed open access monthly 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 2400 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.


  • in silico methods
  • density functional theory
  • biological molecules
  • symmetry
  • structural properties
  • vibrational properties
  • electronic properties

Published Papers

This special issue is now open for submission.
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