Computational Catalysis
A section of Catalysts (ISSN 2073-4344).
Section Information
The section “Computational Catalysis” is dedicated to publishing original computational-based investigations within the broad field of catalysis. This includes 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.
The computational techniques in this section are expected to range from atomistic-level investigations using quantum mechanical approaches all the way to larger-scale studies of reactor modeling. With a focus on catalysis, these computational contributions are expected to add new insight to our theoretical or practical understanding of catalytic phenomena. When possible, experimental benchmarking and validation within the context of the literature are particularly valuable aspects, as well as techniques for connecting and extrapolating results across length and time scales.
All fields of catalysis will be considered which are driven by a substantial computational component, including, but not limited to: heterogeneous, homogeneous, organocatalysis, biocatalysis, photocatalysis, electrocatalysis, environmental catalysis.
Editorial Board
Topical Advisory Panel
Special Issues
Following special issues within this section are currently open for submissions:
- Computational and Theoretical Methods in Environmental Catalysis (Deadline: 30 November 2024)
- The State of the Art and Future Perspectives on Computational Catalysis (Deadline: 15 April 2025)
- Integration of Machine Learning and Modeling in Catalysis (Deadline: 20 May 2025)
- Modeling and Simulation of Next-Generation Catalytic Materials for Energy and Environment Applications (Deadline: 30 May 2025)
