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Quantum Chemical Investigations of Unimolecular and Bimolecular Reaction Barriers under Mechanochemical Conditions
Mechanochemistry, i.e. the application of external forces at the molecular level, has emerged as a significant area of research in recent years. This emergence can be attributed to the development of experimental techniques ...
Quantum Chemical Simulations of the Mechanical Activation of Pericyclic Reactions
Mechanochemistry, the use of mechanical stress to activate chemical reactions, has emerged as a significant area of interest in recent years. Two theoretical approaches have been developed to simulate mechanochemical ...