Catalysts (ISSN: 2073-4344) has launched the Section “Computational Catalysis”, which is dedicated to publishing original computational-based investigations within the broad field of catalysis. These include the development of new computational techniques and screening methods, as well as the rigorous application of current computational tools for discovering new catalysts, reaction mechanisms, or catalytic processes.

We welcome you to read the highly Cited and highly accessed Special Issues. As Open Access publications, you have free and unlimited access to the full text of all of the articles published in our journal.

1. "Computational Methods and Their Application in Catalysis"
Edited by José R. B. Gomes
Available online: https://www.mdpi.com/journal/catalysts/special_issues/computational_methods
Viewed by 42,482 | Cited by 91

2. "DFT and Catalysis"
Edited by Yong-Kul Lee
Available online: https://www.mdpi.com/journal/catalysts/special_issues/DFT_Cataly
Viewed by 18,646 | Cited by 51

3. "Feature Papers to Celebrate "Computational Catalysis"—Trends and Outlook"
Edited by C. Heath Turner
Available online: https://www.mdpi.com/journal/catalysts/special_issues/celebrate_computcata
Viewed by 18,419 | Cited by 67

4. "Computational Chemistry and Catalysis: Prediction and Design"
Edited by Salah-Eddine Stiriba, Mar Ríos-Gutiérrez, Roberto Schimmenti, Saurabh Bhandari and Lahoucine Bahsis
Available online: https://www.mdpi.com/journal/catalysts/special_issues/comput_catalysis_prediction_design
Viewed by 16,602 | Cited by 35

5. "The Role of Catalysts in Functionalization of C-H and C-C Bonds"
Edited by Mohamed Mokhtar M. Mostafa, Tamer S. Saleh and Nesreen S. Ahmed
Available online: https://www.mdpi.com/journal/catalysts/special_issues/Functionalization_Bonds
Viewed by 8,567 | Cited by 3

6. "Mechanism/Kinetic Modeling Study of Catalytic Reactions"
Edited by Maria Jaworska and Piotr Lodowski
Available online: https://www.mdpi.com/journal/catalysts/special_issues/Mechanism_Kinetic_Catalytic_Reactions
Viewed by 6,444

7. "Catalysts: Reactor Modeling Using Computational Fluid Dynamics"
Edited by Gregor Dionys Wehinger and Thomas Eppinger
Available online: https://www.mdpi.com/journal/catalysts/special_issues/reactor_modeling_cfd
Viewed by 3,739 | Cited by 5

If you are an active researcher in the field and are passionate about participating in editorial work, please do not hesitate to contact the Catalysts Editorial Office ([email protected]).