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Special Issue "Modern Computational Methodologies in Material Science"

A special issue of Materials (ISSN 1996-1944). This special issue belongs to the section "Materials Simulation and Design".

Deadline for manuscript submissions: 20 April 2024 | Viewed by 114

Special Issue Editors

Lab of Chemical Engineering Thermodynamics, Department of Chemical Engineering, Tsinghua University, Beijing 100084, China
Interests: computational chemistry; batteries; electrocatalytic reaction; nitrogen reduction reaction; sensor
Dr. Andrey Chibisov
E-Mail Website
Guest Editor
Computing Center, Far Eastern Branch of the Russian Academy of Sciences, 680000 Khabarovsk, Russia
Interests: ab initio study; 2D materials; electron and hole qubit

Special Issue Information

Dear Colleagues,

Computer modeling is an integral part of the physical materials science process of modern advanced materials. This research field is actively used in the prediction of atomic and electronic properties of materials. Depending on the sizes and shapes of nanomaterials, various methods and approximations can be applied, these can be quantum chemical calculations (QM), density functional theory (DFT), and molecular dynamics (MD), as well as methods of machine learning, artificial intelligence, etc. Computer modeling, taking into account the latest advances in the high-performance systems and computing field, makes it possible to greatly speed up the process of synthesizing nanosized materials, accurately predict their physical and chemical properties and reduce financial costs for experimental research and show technologists which direction to follow when studying modern materials.

A special section "Methods of computer modeling in design of nanomaterials" will be organized for a comprehensive discussion of the results of research on these issues during the VII Conference "Information Technologies and High Performance Computing" (ITHPC-2023) (Russia, Khabarovsk). It is planned to discuss a wide range of issues related to the application of computer simulation to investigate the properties of nanomaterials. The best research results presented at the conference will be published in this special issue after undergoing independent peer review.

Aim of the Special Issue is an introduction to specialists in the nanomaterial synthesis field from around the world with the main directions, methods and achievements in the field of computer modeling of nanomaterials. This issue will be of interest to the scientific community of specialists working in both theoretical and experimental areas of research, which will allow to exchange of experience and establish scientific relations between scientists from all over the world.

Articles may focus on, but are not limited to, the following topics:

- Modelling of nanomaterials: nanoparticles, thin films, quantum dots, 2D materials, nanotubes, etc

Prof. Dr. Yang-Xin Yu
Dr. Andrey Chibisov
Guest Editors

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. Materials 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 2600 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.


  • ab initio study
  • 2D materials
  • surface
  • nanoparticles

Published Papers

This special issue is now open for submission.
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