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Data enhanced Hammett-equation: reaction barriers in chemical space

Type of publication Peer-reviewed
Publikationsform Original article (peer-reviewed)
Author Bragato Marco, von Rudorff Guido Falk, von Lilienfeld O. Anatole,
Project Sampling chemical space with alchemical perturbation theory
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Original article (peer-reviewed)

Journal Chemical Science
Volume (Issue) 11(43)
Page(s) 11859 - 11868
Title of proceedings Chemical Science
DOI 10.1039/d0sc04235h

Open Access

URL http://doi.org/10.1039/D0SC04235H
Type of Open Access Publisher (Gold Open Access)

Abstract

We generalize Hammett's original approach to predict potential energies of activation in non aromatic molecular scaffolds with multiple substituents.
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