Author

J. H. Jensen

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Open access Aug 2026

Chemically Intuitive Descriptors for Predicting CH Borylation Regioselectivity

We present a robust machine‐learning (ML) framework incorporating chemically intuitive descriptors to predict regioselectivity in CH borylation reactions. Our method integrates electronic parameters (pKa values, CM5 atomic charges, Fukui indices) and steric metrics (buried volume, solvent‐accessible surface area) to s...

Rasmus M Borup, K. Jorner, J. H. Jensen · ChemistryEurope · 1 citation

Open access Sep 2026

Practical Computational Exploration of Chemical Reaction Space: Assessing the Chemical Stability of Active Pharmaceutical Ingredients Under Acidic Conditions.

Understanding the chemical degradation of active pharmaceutical ingredients is critical for formulation development and regulatory compliance, yet computational tools either rely on predefined reaction rules that limit discovery of unanticipated pathways or cannot distinguish energetically accessible products from form...

Julius Seumer, M. Rasmussen, Oriana Brea et al. · Angewandte Chemie · 1 citation