Special Issue "Theoretical Modeling of Catalytic Processes: Challenges, Applications and Perspectives"

A special issue of Catalysts (ISSN 2073-4344). This special issue belongs to the section "Computational Catalysis".

Deadline for manuscript submissions: 15 July 2021.

Special Issue Editors

Dr. Olga S. Bokareva
Guest Editor
Institute of Physics, University of Rostock, Albert-Einstein-Str. 23-24, 18059 Rostock, Germany
Interests: photophysics; photochemistry; excited states of molecules; photosensitizers; density functional theory; photocatalysis; nanoparticles in catalysis; theoretical catalysis
Prof. Dr. Pavel Gurikov
Guest Editor
Laboratory for Development and Modelling of Novel Nanoporous Materials; Hamburg University of Technology, Eißendorfer Straße 38, 21073 Hamburg Germany
Interests: porous materials; non-conventional media and supercritical fluids; coarse-grained modeling; thermodynamics of fluid phase equilibria; computational catalysis
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Special Issue Information

Dear colleagues,

Catalysis remains an actively developing field of science with numerous applications in industry, medicine and everyday life. Assistance from the theory side is often needed to gain a detailed understanding of underlying processes of catalytic processes, optimize them, and suggest possible development directors.

This Special Issue is devoted to capabilities and perspectives of theoretical approaches in catalysis ranging from atom-resolved quantum chemistry to macroscopic models. Our aim is to highlight recent developments and new advancements in this rapidly growing field. Contributions from all fields of catalysis are welcome, including homogeneous, heterogeneous, photo- and electrocatalysis, as well as biocatalytic systems. The potential topics include but are not limited to: 

- Modeling of photocatalytic transition metal complexes;

- Theoretical approaches to surfaces and interfaces in catalysis;

- Nanoparticles as catalysts;

- Mass and heat transfer problems in catalysis;

- Coarse-grained and hybrid modeling of catalytic processes.

Dr. Olga S. Bokareva
Prof. Dr. Pavel Gurikov
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 papers will be 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. 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 2000 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.


  • Computational catalysis
  • Molecular modeling
  • Photocatalytic complexes
  • Kinetics and heat transfer
  • Coarse-grained and hybrid models

Published Papers

This special issue is now open for submission.
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