From free-energy profiles to activation free energies

From free-energy profiles to activation free energies

<jats:p> Given a chemical reaction going from reactant (R) to the product (P) on a potential energy surface (PES) and a collective variable (CV) discriminating between R and P, we define the free-energy profile (FEP) as the logarithm of the marginal Boltzmann distribution of the CV. This FEP i...

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Bibliographic Details
Main Authors: Dietschreit, Johannes CB, Diestler, Dennis J, Hulm, Andreas, Ochsenfeld, Christian, Gómez-Bombarelli, Rafael
Other Authors: Massachusetts Institute of Technology. Department of Materials Science and Engineering
Format: Article
Language:English
Published: AIP Publishing 2022
Online Access:https://hdl.handle.net/1721.1/145517

Internet

https://hdl.handle.net/1721.1/145517

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