Feature Papers in Computational Chemistry—2nd Edition
A special issue of Computation (ISSN 2079-3197).
Deadline for manuscript submissions: 31 August 2026 | Viewed by 326
Special Issue Editors
Interests: quantum and computational chemistry; inorganic and coordination chemistry; organometallic chemistry; organic chemistry; catalysis; non-covalent interactions; machine learning and artificial intelligence in chemistry
Special Issues, Collections and Topics in MDPI journals
Interests: electronic structure; density functional theory; chemical bond theory; quantum chemistry; main group and organometallic chemistry; astrochemistry
Special Issues, Collections and Topics in MDPI journals
Special Issue Information
Dear Colleagues,
This Special Issue, "Feature Papers in Computational Chemistry—2nd Edition" aims to showcase cutting-edge research and advancements in the field of computational chemistry. We invite contributions that explore a diverse range of topics, including but not limited to quantum chemistry, molecular modeling, and the integration of artificial intelligence within computational frameworks.
The Issue will highlight innovative methodologies and applications in areas such as the electronic structure of molecules and materials, catalysis, photochemistry, chemical dynamics, and computational drug design. Serving as a platform for leading researchers in computational chemistry, this collection aims to foster collaboration and dialog, encouraging the exchange of ideas and enhancing the visibility and impact of their work.
We encourage submissions that not only present novel research but also provide comprehensive reviews that synthesize current trends and future directions in computational chemistry. This initiative seeks to establish novel connections between theoretical concepts and practical applications, ultimately contributing to the advancement of the discipline.
Dr. Alexander S. Novikov
Dr. Felipe Fantuzzi
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 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-blind peer-review process. A guide for authors and other relevant information for submission of manuscripts is available on the Instructions for Authors page. Computation is an international peer-reviewed open access monthly 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 1800 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 chemistry
- quantum chemistry
- DFT
- QTAIM
- ab initio
- machine learning
- big data
- artificial intelligence
- modeling
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