Computational Simulation for Material Applications: From Density Functional Theory (DFT) to Molecular Dynamics (MD)

Dear Colleagues,

The ever-accelerating pace of materials development has increasingly relied on advanced computational methods to understand, predict, and design materials with specific electronic, optical, and transport properties. Molecular dynamics (MD) simulations and first-principles calculations, particularly density functional theory (DFT), have become among the most powerful tools for uncovering structure–property correlations at the atomic and molecular levels. Such calculations can provide accurate information on excited-state properties, charge transport, interfaces, and thermal stability, which are critical for experimental development.

The main goal of the Special Issue is to emphasize original research articles and review papers related to the latest developments in computational simulations of materials for molecular and potential applications. Submissions covering multiscale simulation models, DFT, and MD simulation studies, including, but not limited to, organic semiconductors, molecular crystals, hybrid materials, interfacial regions, and structure–property relationships for potential material applications, are welcome.

Therefore, it is my great pleasure to invite you to submit a manuscript related to the following subjects:

• First-principle simulations based on DFT and beyond-DFT calculations of material characteristics and predictions.
• MD simulations of material properties: structural, thermal, interfacial properties, etc.
• Multiscale computational design of materials.
• How machine learning assists computational materials science.

Dr. Mehrdad Faraji
Guest Editor

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. 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.