A section of Catalysts (ISSN 2073-4344).
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.
Following special issues within this section are currently open for submissions:
- Feature Papers to Celebrate "Computational Catalysis"—Trends and Outlook (Deadline: 31 December 2020)
- Computational Chemistry and Catalysis: Prediction and Design (Deadline: 15 January 2021)
- Novel Catalysts in Organic and Organometallic Chemistry: Synthetic and Mechanistic Aspects (Deadline: 15 April 2021)
- Mathematical Modeling and Simulation of Catalytic Processes for Sustainable Energy Conversion and Environmental Applications (Deadline: 30 April 2021)
- 10th Anniversary of Catalysts: Achievements in Computational Catalysis Techniques and Applications (Deadline: 15 July 2021)
- Theoretical Modeling of Catalytic Processes: Challenges, Applications and Perspectives (Deadline: 15 July 2021)
- Kinetics and Mechanism of Catalytic Reactions—Integrity of Experiment and Theory (Deadline: 31 July 2021)
- Studies on Catalytic Reaction Kinetics and Reactor Design (Deadline: 31 August 2021)