The State of the Art and Future Perspectives on Computational Catalysis
A special issue of Catalysts (ISSN 2073-4344). This special issue belongs to the section "Computational Catalysis".
Deadline for manuscript submissions: closed (15 April 2025) | Viewed by 297
Special Issue Editors
Interests: organic chemistry; organometallic chemistry; catalysis; theoretical chemistry
Special Issues, Collections and Topics in MDPI journals
2. Department of Chemistry and NIS (Centre of Excellence), University of Turin, Via P. Giuria 7, 10125 Torino, Italy
Interests: inorganic electrochemistry; organometallic compounds; catalysts and electrocatalysts for energy and CO2 conversion; water splitting; DFT calculations; energy storage; crystal structure prediction
Special Issues, Collections and Topics in MDPI journals
Special Issue Information
Dear Colleagues,
Computational chemistry has emerged as an essential tool in deciphering various chemical transformations, ranging from pure organic rearrangements to catalytic processes. It continues to play a pivotal role in enhancing scientists' understanding of the many reactions they investigate. Despite its vast contributions, there are still inherent limitations regarding the tools available and the size of the systems that can be effectively studied. This Special Issue focuses on (but is not limited to) two main approaches to computational catalysis: the classical interpretation at the molecular level of chemical reactions, and a recently emerging approach for discovering new catalysts by computational methodologies (for example, machine learning), making use of large amounts of data.
In this Special Issue, we aim to offer a collection of narratives that not only highlight the significance of computational chemistry, but also address the unmet needs within the chemistry community. Our goal is to foster further development and expansion in the field of homogeneous and heterogeneous catalysis.
Dr. Marta Castiñeira Reis
Prof. Dr. Carlo Nervi
Guest Editors
Manuscript Submission Information
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Keywords
- catalysis
- computational catalysis
- DFT calculations
- machine learning
- interatomic potentials
- computational chemistry
- reaction dynamics
- organometallic chemistry
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