Jan H. Jensen
@janhjensen
Computational chemist at the University of Copenhagen #compchem
New highlight: From SMILES Codes for Reactants and Products to Transition States With VeloxChem www.compchemhighlights.org/2026/07/from... #compchem
For your protonation needs. Protonate your next molecule with ProtonPen™️
New highlight: Developing Pharmaceutically Relevant Pd-Catalyzed C−N Coupling Reactivity Models Leveraging High-Throughput Experimentation www.compchemhighlights.org/2026/06/deve... #compchem
New preprint: Practical computational exploration of chemical reaction space: Assessing the chemical stability of active pharmaceutical ingredients under acidic conditions doi.org/10.26434/che... #compchem
New preprint: Chemically Intuitive Descriptors for Predicting C–H Borylation Regioselectivity doi.org/10.26434/che... #compchem with Rasmus Borup & @valencekjell.com
New preprint: Computational Prediction of Substrate Scope of a Homogeneous Catalyst: The Case of Metal-free C-H Borylation by a Frustrated Lewis Pair Catalyst doi.org/10.26434/che... #compchem
I am organising a 2 day workshop on explainable AI as applied to (bio)chemistry in Copenhagen, June 15-16, 2026. Everyone is invited. No need to register, but lunch is at your own expense. #compchem
New preprint: Why some active-learning screens succeed and others fail: identifying active clusters using decision trees doi.org/10.26434/che... #compchem
New highlight: Classical solution of the FeMo-cofactor model to chemical accuracy and its implications www.compchemhighlights.org/2026/02/clas... #compchem
New highlight: Predicting Enantioselectivity via Kinetic Simulations on Gigantic Reaction Path Networks www.compchemhighlights.org/2026/01/pred... #compchem
New highlight: One step retrosynthesis of drugs from commercially available chemical building blocks and conceivable coupling reactions #compchem www.compchemhighlights.org/2025/12/one-...
Teaching higher-ed STEM in the age of AI docs.google.com/document/d/1... #chemsky
New(ish*) preprint: Computational prediction of C-H hydricities and their use in predicting the regioselectivity of electron rich C-H functionalisation reactions doi.org/10.26434/che... #compchem *I rewrote about half the text
New highlight: From Random Determinants to the Ground State www.compchemhighlights.org/2025/11/from... #compchem
Later today I'll give a talk entitled "Using QM and ML to predict the regioselectivity of C-H functionalisation reactions". Here are the slides: www.dropbox.com/scl/fi/7l2hf... #compchem
New highlight: Electron flow matching for generative reaction mechanism prediction www.compchemhighlights.org/2025/10/elec... #compchem
Repurposing quantum chemical descriptor datasets for on-the-fly generation of informative reaction representations: application to hydrogen atom transfer reactions #compchem www.compchemhighlights.org/2025/05/repu...
Known Unknowns: Out-of-Distribution Property Prediction in Materials and Molecules www.compchemhighlights.org/2025/04/know... #compchem
New preprint: Finding Drug Candidate Hits With a Hundred Samples: Ultra-low Data Screening With Active Learning doi.org/10.26434/che... #compchem
Today I'll give a talk at AstraZeneca in Gothenburg entitled Computational discovery of new molecules* (*that can actually be made) Here are the slides #compchem www.dropbox.com/scl/fi/tpv7b...
CCH highligt: Applying statistical modeling strategies to sparse datasets in synthetic chemistry www.compchemhighlights.org/2025/01/appl... #compchem
New preprint from my group: Enhancing Chemical Synthesis Planning: Automated Quantum Mechanics-Based Regioselectivity Prediction for C-H Activation with Directing Groups doi.org/10.26434/che... #compchem
Now out in PeerJ Physical Chemistry: Beyond predefined ligand libraries: a genetic algorithm approach for de novo discovery of catalysts for the Suzuki coupling reactions doi.org/10.7717/peer... #compchem
New preprint: SMILES All Around: Structure to SMILES conversion for Transition Metal Complexes doi.org/10.26434/che... #compchem #chemsky with @angelofrei.bsky.social and David Balcells
New preprint from my group: Predicting C-H activation through hydride affinity and homolytic bond dissociation energies doi.org/10.26434/che... #chemsky
New preprint from my group: Atom-Based Machine Learning for Estimating Nucleophilicity and Electrophilicity with Applications to Retrosynthesis and Chemical Stability doi.org/10.26434/che... #compchem