4 citations · 7 across the 4 of their papers we have counts for
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Combining Hammett constants for -machine learning and catalyst discovery
V. Diana Rakotonirina, Marco Bragato, Stefan Heinen +1
We study the applicability of the Hammett-inspired product (HIP) Ansatz to model relative substrate binding within homogenous organometallic catalysis, assigning and to lig…
Hammett-Inspired Product Baseline for Data-efficient -ML in Chemical Space
V. Diana Rakotonirina, Marco Bragato, Guido Falk von Rudorff +1
Data-hungry machine learning methods have become a new standard to efficiently navigate chemical compound space for molecular and materials design and discovery. Due to the severe…
Thousands of reactants and transition states for competing E2 and S2 reactions
Guido Falk von Rudorff, Stefan N. Heinen, Marco Bragato +1
Reaction barriers are a crucial ingredient for first principles based computational retro-synthesis efforts as well as for comprehensive reactivity assessments throughout chemical…
Data Enhanced Reaction Predictions in Chemical Space With Hammett's Equation
Marco Bragato, Guido Falk von Rudorff, O. Anatole von Lilienfeld
By separating the effect of substituents from chemical process variables, such as reaction mechanism, solvent, or temperature, the Hammett equation enables control of chemical reac…