Materials Modeling: Structure Analysis, Physical Properties and Mechanisms

Dear Colleagues,

In the dynamic realm of materials science, computational material modeling has emerged as a cornerstone, significantly propelling our understanding and innovation in the behavior of materials, particularly in terms of structure analysis, physical properties, and underlying mechanisms. This domain, intrinsically interdisciplinary, marries theoretical predictions with practical applications, notably in electronic structures, material prediction, and material application prediction.

The exploration of electronic structures through computational methodologies has unfolded vast possibilities, from understanding the quantum behaviors of materials to manipulating these very properties for tailored applications. These explorations have not only enriched our knowledge base but have also paved the way for novel materials and unforeseen technological advancements. Furthermore, the predictive modeling of materials, empowered by computational prowess, has revolutionized material discovery and design. This predictive capacity is particularly transformative in industries where new materials with specific properties—be they related to strength, conductivity, or durability—are constantly in demand.

Moreover, the sphere of material application prediction is experiencing a renaissance, attributable to the predictive insights offered by computational material science. These predictive endeavors extend beyond mere theoretical speculation, offering tangible, impactful foresights into materials' behavior and integration in real-world applications. This is especially salient in sectors such as aerospace, microelectronics, and renewable energy, where the performance of materials can make or break technological feasibility and efficiency.

However, the journey does not end with prediction; understanding the fundamental mechanisms through comprehensive computational studies empowers researchers to not only anticipate material behavior but also manipulate and optimize materials for desired functions. This deep dive into the mechanistic world of materials, from atomic interactions to macroscopic properties, is quintessential for innovation and the forward trajectory of materials science.

As the field of computational materials science is rapidly evolving and expanding its horizon, it is critical to provide a platform for the dissemination of groundbreaking research, insightful reviews, and spirited scientific discussions. Therefore, it is with great enthusiasm that I invite you to contribute your valuable research findings, insights, and reviews to this Special Issue focusing on "Materials Modeling: Structure Analysis, Physical Properties and Mechanisms". Your contributions will undoubtedly enrich the scientific community's collective knowledge and spur further innovations in this vibrant field.

We eagerly anticipate your manuscripts, be they full papers, communications, or reviews, each poised to add a unique facet to this complex, ever-evolving scientific mosaic.

Dr. Lishu Zhang
Dr. Xiuying Zhang
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 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.

• electronic structures
• material prediction
• material application prediction
• computational materials science