Special Issue "Computer Modeling, Machine Learning, and Artificial Intelligence in Chemistry"

A special issue of Compounds (ISSN 2673-6918).

Deadline for manuscript submissions: 31 December 2023 | Viewed by 1029

Special Issue Editor

Dr. Alexander Novikov
E-Mail Website
Guest Editor
Institute of Chemistry, Saint Petersburg State University, Universitetskii pr., 26, Petergof, 198504 St. Petersburg, Russia
Interests: quantum and computational chemistry; inorganic and coordination chemistry; organometallic chemistry; organic chemistry; catalysis; non-covalent interactions; machine learning and artificial intelligence in chemistry
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Special Issue Information

Dear Colleagues,

Computer modeling, machine learning, and artificial intelligence are cutting-edge topics in chemistry today. Application of information technologies in natural sciences can help us to collect big data and understand patterns that are not obvious to humans. In this Special Issue, we plan to collect interdisciplinary works in the fields of computational and quantum chemistry, computational statistics, artificial intelligence, machine learning, neural networks, predictive analytics, data mining, and data science. Both conceptual and applied works in any format (from short communications to comprehensive reviews) are welcome. We look forward to your contributions.

Dr. Alexander S. Novikov
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. Compounds is an international peer-reviewed open access quarterly 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 1000 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

  • computer modeling
  • machine learning
  • artificial intelligence
  • chemistry
  • noncovalent interactions
  • reaction mechanisms

Published Papers (1 paper)

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Review

Review
Recent Progress in the Theoretical Studies of the Noncovalent Interactions of Supramolecular Complexes with Polyhalides and Halometalates
Compounds 2023, 3(1), 27-36; https://doi.org/10.3390/compounds3010003 - 30 Dec 2022
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Abstract
Despite the fact that first polyhalides and halometalates have been discovered decades ago, this subject of chemical science has been progressing, and many supramolecular associates with these compounds exhibiting promising properties were reported. In this mini-review, I would like to highlight recent progress [...] Read more.
Despite the fact that first polyhalides and halometalates have been discovered decades ago, this subject of chemical science has been progressing, and many supramolecular associates with these compounds exhibiting promising properties were reported. In this mini-review, I would like to highlight recent progress in theoretical studies of noncovalent interactions in supramolecular complexes with polyhalides and halometalates from our research group. Full article
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