The Modelling, Theory and Computational Catalysis section of Frontiers in Catalysis publishes high-quality fundamental and applied research across the fields of homogeneous, heterogeneous, bio-, and electro-catalysis. Catalysts play and important role in modern science and engineering and the modelling of catalysed reactions has become an important and growing field as it enables to answer the fundamental question of how catalysts are working at the atomic-scale.
Areas covered by this section include, but are not limited to:
• Organometallic catalysis
• Heterogeneous catalysis
• Quantum chemical calculations
• Kinetic simulations
• Multiscale modelling
All studies must contribute insights into catalysis and catalytic processes. Reports dealing with the development of quantum chemical tools do not fall within the scope of this section and should be submitted to more specialized journals. Combined experimental and theoretical studies related to catalysis also fall within the scope of this Journal.
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Modelling, Theory and Computational Catalysis welcomes submissions of the following article types: Correction, Mini Review, Original Research, Perspective and Review.
All manuscripts must be submitted directly to the section Modelling, Theory and Computational Catalysis, where they are peer-reviewed by the Associate and Review Editors of the specialty section.
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