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.
Topical Advisory Panel
Following special issues within this section are currently open for submissions:
- The Role of Catalysts in Functionalization of C−H and C-C Bonds (Deadline: 31 July 2022)
- Catalysts: Reactor Modeling Using Computational Fluid Dynamics (Deadline: 31 August 2022)
- Mechanism/Kinetic Modeling Study of Catalytic Reactions (Deadline: 15 September 2022)
- Computational Insights into Small Molecule Activation (Deadline: 30 September 2022)
- High-Throughput Computational Design of Catalysts (Deadline: 30 November 2022)
- DFT Study on Electrocatalysis (Deadline: 31 December 2022)
- Experimental and Theoretical Studies on Non-noble Transition Metals in Catalysis (Deadline: 31 December 2022)
- Theoretical and Computational Studies of Catalytic Reactions (Deadline: 15 February 2023)