Materials Science Advancements Through Density Functional Theory
A special issue of Materials (ISSN 1996-1944). This special issue belongs to the section "Materials Simulation and Design".
Deadline for manuscript submissions: 20 December 2025 | Viewed by 38
Special Issue Editors
Interests: cycloaddition reaction; density functional theory; molecular electron density theory; reaction mechanism; organic synthesis; bioactive compounds
Special Issues, Collections and Topics in MDPI journals
Interests: cycloaddition reaction; density functional theory; molecular electron density theory; reaction mechanism
Special Issues, Collections and Topics in MDPI journals
Special Issue Information
Dear Colleagues,
Quantum chemical calculations have become a very useful tool in modern chemistry, and they are currently used by researchers in various fields. A great advantage of using computational quantum chemistry is the possibility of describing reaction mechanisms that are not experimentally feasible to perform, but the data provided guarantees the great reliability of the presented data. Moreover, they are the only source of information about the structure and energy of transition states. Their ability to estimate chemical reaction pathways, including transition state energies and connected equilibria, has led researchers to embrace their use in predicting unknown reactions. Nowadays, calculations develop the unknown reactions, catalyst design, and the exploration of synthetic routes to complex molecules before often laborious, costly, and time-consuming experimental investigations.
This Special Issue on “Materials Science Advancements Through Density Functional Theory” covers the quantum chemical calculations in different fields. In particular, we invite researchers to publish their theoretical research and combine theoretical and experimental articles as well as properties, biological activities, and molecular docking. The submissions of review articles written by experts in this field will also be appreciated.
Dr. Agnieszka Kącka-Zych
Prof. Dr. Luis R. Domingo
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.
Keywords
- density functional theory
- molecular electron density theory
- organic synthesis
- bioactive compounds
- electronic structure
- docking survey
- reaction mechanism
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