2016
DOI: 10.1002/jcc.24470
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Reaction rates in a theory of mechanochemical pathways

Abstract: If one applies mechanical stress to a molecule in a defined direction then one generates a new, effective potential energy surface (PES). Changes for minima and saddle points (SP) by the stress are described by Newton trajectories on the original PES (Quapp and Bofill, Theor. Chem. Acc. 2016, 135, 113). The barrier of a reaction fully breaks down for the maximal value of the norm of the gradient of the PES along a pulling Newton trajectory. This point is named barrier breakdown point (BBP). Depending on the pu… Show more

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Cited by 27 publications
(91 citation statements)
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“…Our main point, and interest, is the understanding of the direction of a given external force, which decides which reaction valley on the PES is used for an induced reaction. To establish the relevance of our former works we go back here to the early beginnings of the pulling of very small molecular models. The model ansatz of Equations and allows to theoretically treat the influence of an external force, f , on the PES of a molecule.…”
Section: Discussionmentioning
confidence: 99%
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“…Our main point, and interest, is the understanding of the direction of a given external force, which decides which reaction valley on the PES is used for an induced reaction. To establish the relevance of our former works we go back here to the early beginnings of the pulling of very small molecular models. The model ansatz of Equations and allows to theoretically treat the influence of an external force, f , on the PES of a molecule.…”
Section: Discussionmentioning
confidence: 99%
“…In between there has to be a maximum of ∣ g ∣, compare Equation . Here, holds the condition italicDet()boldH()x=0 with the Hessian of the original PES, V ( x ).…”
Section: Application Of Newton Trajectoriesmentioning
confidence: 99%
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