Computational Methods in Catalysis: From First Principles to Machine Learning and Artificial Intelligence
A special issue of Catalysts (ISSN 2073-4344). This special issue belongs to the section "Computational Catalysis".
Deadline for manuscript submissions: 15 February 2027 | Viewed by 21
Editor
Interests: sonochemistry; catalysis; machine learning; mathematical modeling
Special Issues, Collections and Topics in MDPI journals
Special Issue Information
Dear Colleagues,
Catalytic processes are the basis for technologies responsible for the production of many important chemicals used in, for example, pharmacy, agriculture, research, and industry. To control and scale up the catalytic reactions, we require thorough and adequate mathematical descriptions. This task may be demanding due to the complex nature of catalytic processes, including non-homogeneity, locality, and diffusion-controlled behavior. This very often results in complicated mathematical descriptions, including non-linear and stochastic models. Nowadays, the mathematical modeling of catalytic reactions uses many methods, such as differential equations (ordinary, partial, stochastic, and fractional), ab initio calculations, Monte Carlo methods, molecular dynamics, cellular automata, kinetic modeling, artificial intelligence, and machine learning. This Special Issue welcomes manuscripts that apply mathematical and computational methods (in the wide sense) in catalytic research with and without the experimental components of the investigation.
Dr. Grzegorz Matyszczak
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 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-anonymized peer-review process. A guide for authors and other relevant information for submission of manuscripts is available on the Instructions for Authors page. Catalysts 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 2200 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
- catalysis
- machine learning
- artificial intelligence
- ab initio calculations
- density functional theory
- molecular dynamics
- differential equations
- cellular automata
- kinetic modeling
- Monte Carlo methods
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