First-Principles Studies and Electronic Structures of Nano-Scale Materials

A special issue of Crystals (ISSN 2073-4352). This special issue belongs to the section "Inorganic Crystalline Materials".

Deadline for manuscript submissions: closed (30 June 2024) | Viewed by 273

Special Issue Editor

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Guest Editor
Materials Division, Culham Centre for Fusion Energy, United Kingdom Atomic Energy Authority, Abingdon OX14 3DB, UK
Interests: first-principles modelling in nuclear materials; electronic structure calculations; nanodefects in materials; multi-scale and multi-physics computation; integrated modelling and experiment
Special Issues, Collections and Topics in MDPI journals

Special Issue Information

Dear Colleagues,

This Special Issue explores the fascinating field of nano-scale materials, focusing on their crystalline structures, alloys, and applications in nuclear materials and nuclear energy. For this, we are seeking the submission of original research, reviews, and perspectives utilizing density functional theory (DFT), ab initio molecular dynamics (AIMD), and other first-principles-based theoretical frameworks to investigate electronic structures and properties.

Nano-scale materials possess unique properties due to their reduced dimensions, making them appealing for nuclear applications. First-principles calculations provide insights into atomic-scale behavior, and this Special Issue aims to enhance our understanding of the relationship between crystalline structures, alloys, and the performance of nano-scale materials in nuclear systems.

Contributions to this Special Issue may cover:

  1. First-principles studies on electronic structures and properties of nano-scale materials in nuclear materials and nuclear energy applications.
  2. Investigation of crystalline structures and their impact on nano-scale material behavior in nuclear systems.
  3. Computational exploration of crystalline alloys for improved nuclear materials design.
  4. Application of DFT and AIMD to analyze properties of nano-scale materials in nuclear environments.
  5. First-principles studies on potential materials for nuclear applications.
  6. Computational approaches for designing and optimizing nano-scale defects in materials for nuclear energy systems.

We invite researchers, physicists, chemists, material scientists, and computational experts to contribute their original research on nano-scale materials for nuclear materials and nuclear energy applications. The aim of this Special Issue is to foster interdisciplinary collaborations and advance our understanding of nano-scale materials in the context of nuclear science and technology.

Dr. Duc Nguyen-Manh
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. Crystals 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 2100 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.


  • nano-scale materials
  • crystalline materials
  • crystalline structures
  • crystalline alloys
  • first-principles studies
  • electronic structures
  • density functional theory (DFT)
  • ab initio molecular dynamics (AIMD)
  • metal–organic frameworks (MOFS)
  • nuclear materials
  • nuclear energy
  • nuclear applications

Published Papers

There is no accepted submissions to this special issue at this moment.
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