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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 2019)
- Quantum Chemical Modelling of Enzymatic Reactions (Deadline: 31 December 2019)
- Computational Chemistry and Catalysis: Prediction and Design (Deadline: 31 May 2020)
- DFT and Catalysis (Deadline: 30 June 2020)
- The Powerful Synergy of Computational and Experimental Approaches in Catalysis (Deadline: 30 June 2020)
- Spectroscopy in Catalysis (Deadline: 31 October 2020)