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: closed (10 February 2022) | Viewed by 4228
Special Issue Editors
Interests: photophysics; photochemistry; excited states of molecules; photosensitizers; density functional theory; photocatalysis; nanoparticles in catalysis; theoretical catalysis
Interests: engineering of porous materials; biopolymers; aerogels; cryo processes; coarse-grained modeling
Special Issues, Collections and Topics in MDPI journals
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
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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 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
- Computational catalysis
- Molecular modeling
- Photocatalytic complexes
- Kinetics and heat transfer
- Coarse-grained and hybrid models
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