DFT-Guided Functional Materials
A special issue of Crystals (ISSN 2073-4352). This special issue belongs to the section "Materials for Energy Applications".
Deadline for manuscript submissions: 20 October 2026 | Viewed by 411
Editors
Interests: DFT; computational materials science; low-dimensional nanomaterials; doping/defect engineering
Interests: DFT; computational materials science; electronic materials; computational physics and chemistry
Interests: electrocatalysis; hybrid sodium–air batteries; supercapacitors; zinc–air batteries; water-splitting; graphene; transition metal oxide; phosphorus synthesis
Special Issues, Collections and Topics in MDPI journals
Special Issue Information
Dear Colleagues,
It is a pleasure to invite you to participate in the Special Issue “DFT-Guided Functional Materials” of the journal Crystals. The objective of this Special Issue is to present advances in the study of electronic properties of crystalline systems using first-principles calculations, under the theory of density functionality (DFT). Of particular interest to this issue are applications exploring the functionalization and characterization of crystalline 2D materials, such as graphene, graphene-based systems, boron nitride, molybdenum disulfide, etc., aimed at possible applications in the development of pollutant sensors which could be used to mitigate the effects of climate change on the environment.
Dr. Juan Manuel Ramirez-de-Arellano
Prof. Dr. Roxana Mitzayé del Castillo Vázquez
Dr. Kwun Nam Hui
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 250 words) can be sent to the Editorial Office for assessment.
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-anonymized 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.
Keywords
- electronic properties
- DFT
- graphene
- heterostructure
- 2D materials
- sensors
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