Development and Research on Theoretical Chemistry in Materials
A special issue of Materials (ISSN 1996-1944). This special issue belongs to the section "Materials Simulation and Design".
Deadline for manuscript submissions: 20 June 2025 | Viewed by 872
Special Issue Editor
Special Issue Information
Dear Colleagues,
The field of theoretical chemistry has undergone remarkable advancements in recent years, revolutionizing our approach to materials science and engineering. Computational methods have become indispensable tools for understanding, predicting, and designing materials with tailored properties at the atomic and molecular levels, accelerating the discovery of novel materials and also providing deep insights into the fundamental principles governing the behavior of materials.
It allows us to explore complex systems and phenomena that may be challenging or impossible to study experimentally, offering a cost-effective and time-efficient complement to traditional experimental methods.
As we face global challenges in many different applications, the role of theoretical chemistry in materials science becomes increasingly crucial.
This Special Issue is intended to act as a contributor to this discussion and to future developments on this theme. We are pleased to invite you to present cutting-edge research at the intersection of theoretical chemistry and materials science in all classes of materials, highlighting how theoretical and computational approaches are revolutionizing our understanding of material properties, design, and applications. This Special Issue will cover a wide range of topics, including quantum chemical calculations (density functional theory and ab initio methods), molecular dynamics simulations, and machine learning techniques applied to materials research.
Full papers, communications, and reviews are all welcome. Research areas may include (but are not limited to) the following: novel theoretical methods, predictive modeling of material properties, and computational studies that guide experimental work in materials development. By bringing together diverse perspectives from theoretical chemists, materials scientists, and computational researchers, this Special Issue seeks to foster interdisciplinary collaborations and advance the field of materials science through theoretical insights.
The collection of papers will serve as a valuable resource for researchers, highlighting the latest advancements and future directions in theoretical chemistry as applied to materials research.
I look forward to receiving your contributions to this exciting Special Issue.
Dr. Alberto Gutiérrez
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 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.
Keywords
- DFT calculations
- QTAIM analysis
- ab initio methods
- QSAR/QSPR models via machine learning
- MD simulations
- green solvents (ILs and DESs)
- battery binders
- 2D-related nanomaterials
- ceramics, glasses, polymers, composites, semiconductors, etc.
- biological applications
- energy and environment
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