2 citations · 2 across the 2 of their papers we have counts for
2 papers
physics.chem-ph2020★ 2 cited
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…
physics.chem-ph2020
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…