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Both DFT calculations lead to similar reaction paths.
Two reaction paths from monomer to polycyclic aromatic hydrocarbons (PAHs), including graphene, are shown in Fig. 8.
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Hence, it is beneficial to obtain a comprehensive picture of possible reaction paths and competing mechanisms.
Three intramolecular hydrogen migration reaction paths leading to the formation of H2S were designed.
The method is based on locating natural and artificial straight-line reaction paths according to the curvature of reaction paths by computer.
Mechanistic studies reveal that neighbouring Pt monomers not only worked in synergy to vary the reaction barrier, but also underwent distinct reaction paths compared with isolated monomers.
Many commercial processes can take place by alternative reaction paths, and knowledge of the mechanisms makes it possible to choose reaction conditions that favour one path over others.
Path flux and sensitivity analyses are performed in order to identify important reaction paths.
The major reaction paths have been identified through detailed kinetic modeling.
Reaction paths were identified from thermodynamical considerations and Wavelength Dispersive Spectroscopy.
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