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Computational Studies of Novel Function Materials—2nd Edition

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

Deadline for manuscript submissions: 30 November 2024 | Viewed by 58

Special Issue Editor

Division of Chemistry and Biochemistry, Texas Woman’s University, Denton, TX 76204, USA
Interests: electronic structure; electrocatalysis; semiconductor; computational chemistry
Special Issues, Collections and Topics in MDPI journals

Special Issue Information

Dear Colleagues,

Recent years have witnessed a surge in groundbreaking material discoveries, particularly in the realm of low-dimensional and multiple-layered materials, such as two-dimensional materials, one-dimensional nanotubes, zero-dimensional C60, transition-metal dichalcogenides (TMD), MXene, and metal-organic frameworks (MOFs). These materials exhibit diverse properties and applications, presenting vast opportunities for modification and innovation across various fields.

The advent of computational methods has significantly accelerated the pace of material discovery. Through computational simulations, researchers can explore the spectrum, stability, electronic and optical properties, adsorption behavior, carrier mobility, and reaction kinetics of novel materials, providing valuable insights from a theoretical perspective.

In light of the burgeoning demand for new functional materials across different applications, computational studies play a pivotal role in advancing material science. To highlight the transformative impact of computational approaches on material discovery, we are pleased to announce a Special Issue titled “Computational Studies of Novel Functional Materials—2nd Edition”.

This Special Issue aims to showcase cutting-edge research on computational studies of newly discovered nanomaterials for energy-related applications, new electrode and electrolyte materials for battery technologies, as well as materials relevant to aerospace engineering and environmental pollution treatment. By exploring these diverse domains, we aim to facilitate interdisciplinary discussions and catalyze further advancements in the field of material science.

We invite researchers and scholars to contribute their latest findings and insights to this Special Issue, contributing to the collective efforts towards uncovering innovative functional materials with diverse applications.

Dr. Shiru Lin
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.


  • DFT computations
  • functional materials
  • energetic materials
  • nanocatalysts

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