Reaction Rates

Reaction pathways and energetic barriers

Apparently simple net reactions frequently pass through a complex sequence of individual steps, each of which associated with energetic gain or loss and barriers, thus impeding or enabling the whole progress of reaction. The energetics along the reaction path, that is the metamorphosis from the starting material to the final product, are accessible via QM-computations (transition state search, nudged elastic band computations (NEB)) and allow us to estimate activation energies and reaction enthalpies.

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