Computational Study and Molecular Modeling in Materials Chemistry
A special issue of Molecules (ISSN 1420-3049). This special issue belongs to the section "Materials Chemistry".
Deadline for manuscript submissions: 31 July 2025 | Viewed by 279
Special Issue Editors
Interests: organic semiconductors; organic photochemistry; theoretical calculations
Interests: machine learning; algorithms; evolutionary algorithms; heuristic algorithms; computational chemistry; quantum chemistry; density functional theory; computational biochemistry; statistical thermodynamics; programming languages
Interests: inorganic-organic hybrid materials; electronic properties; magnetic properties; charge and energy transfer processes
Special Issue Information
Dear Colleagues,
Rapid advances in computational technology and the decreasing cost of computing have revolutionized the field of chemistry, enabling researchers to explore complex molecular interactions and phenomena with unprecedented precision. This Special Issue focuses on the innovative applications of computational chemistry and molecular modeling, highlighting their role in advancing both theoretical understanding and practical applications in materials chemistry.
Computational methods allow the detailed analysis of molecular structures, dynamics and properties, providing insights that are often difficult to obtain through experimental approaches alone. By integrating techniques such as quantum mechanical calculations and molecular dynamics simulations, researchers can obtain both predictive insights and a posteriori properties and behavior of systems ranging from small molecules to macromolecules.
This Issue aims to showcase cutting-edge research using computational tools to address pressing questions in materials science, bridging the different descriptions of similar chemical phenomena across disciplines including physical chemistry, DFT calculation; machine learning and catalysis.
We welcome original research articles, short communications and selected review articles that present novel methods or findings in computational materials and molecular modeling. Authors are encouraged to submit a title and a short abstract (approximately 100 words) to the Editorial Office for inclusion on the website.
Dr. Andrés Aracena
Dr. Osvaldo Yáñez
Guest Editors
Dr. Kerry Wrighton-Araneda
Guest Editor Assistant
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. 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.
Keywords
- computational materials
- materials design
- molecular modeling
- quantum mechanical calculations
- molecular dynamics simulations
- molecular properties
- molecular interactions
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