Reaction Path Analysis
Chemical conversion processes are controlled by the underlying reaction pathways. These paths are the foundation for reliable reaction and reactor engineering models which are invaluable in traditional design and optimization. In addition, they provide a starting basis for molecular and catalyst design. The ability to elucidate molecular and mechanistic reaction paths has been enhanced by developments in experimental and theoretical tools which allow the identity of molecular reactants, products, short-lived intermediates and active surface/reactant sites to be probed. Papers aimed at elucidating pathways, discerning the mechanism by which they occur, and advancing their utility in reaction and molecular design are invited, with particular emphasis on the application of Machine Learning tools to gain fundamental insight into these areas. Papers from a broad range of technologically relevant areas including catalysis, hydrocarbon upgrading, combustion, hazardous waste removal, atmospheric chemistry, semiconductor material fabrication and biochemical conversion are sought.
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