15th Anniversary of Catalysts: The Development and Future of Computational Catalysis
A special issue of Catalysts (ISSN 2073-4344). This special issue belongs to the section "Computational Catalysis".
Deadline for manuscript submissions: 31 March 2026 | Viewed by 2
Special Issue Editors
Interests: computational electrocatalysis; energy conversion and storage; surface chemistry and electrochemistry; carbon materials; graphene
Special Issues, Collections and Topics in MDPI journals
Interests: computational chemistry; physical chemistry; catalysis; molecular design
Special Issues, Collections and Topics in MDPI journals
Special Issue Information
Dear Colleagues,
Computational catalysis sits at the intersection of chemistry and physics, harnessing computational power to understand and design catalysts and catalytic processes at the atomic level. Fifteen years ago, this area of physical chemistry was largely unexplored, but today it represents an indispensable component of modern catalysis, driving progress in both academic research and industrial innovation. This success is primarily due to the efforts of a vibrant community of researchers who are driving a shift from trial-and-error experiments to computer-guided design of a new generation of catalysts primed to face global challenges. In fact, computational catalysis is used to tackle problems in energy, the environment, and health sciences.
In particular, recent methodological advances in quantum chemistry as well as in classical simulations—often coupled with machine learning—have empowered researchers to explore reaction mechanisms with unprecedented precision. Computational catalysis has emerged as a robust tool for understanding the interplay between molecular structure and chemical reactivity. The behavior of complex catalytic systems can be rationalized, ranging from transition metal complexes to enzymes and their mimetics, as well as heterogeneous catalytic surfaces.
Importantly, computational catalysis serves as a crucial link between theory and experiment in chemistry. By bridging the gap between computational modeling and laboratory practice, it promotes meaningful collaboration between experimentalists and theoreticians. The advances in modeling are linked to, and systematically validated by, numerous old and new experimental insights, fostering fruitful cooperation between different chemistry groups.
For this Special Issue, we invite contributions in the field of computational catalysis addressing:
- Computer guided design of catalysts;
- Theoretical investigation of catalytic mechanisms;
- In silico biocatalysis and enzymatic catalysis;
- Theoretical description of biomimetic systems;
- Novel computational methods for catalysis.
We welcome research articles, perspectives, and reviews that showcase how computational tools are transforming our understanding and design of catalytic systems.
Prof. Dr. Igor A. Pašti
Dr. Laura Orian
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 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 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
- design of catalysts
- biomimetic systems
- novel computational methods for catalysis
- computational catalysis applications
- enzymatic catalysis
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