Jan H. Jensen
@janhjensen.bsky.social
Computational chemist at the University of Copenhagen. Editor-in-Chief PeerJ Physical Chemistry. #compchem
New highlight: Electron flow matching for generative reaction mechanism prediction
www.compchemhighlights.org/2025/10/elec... #compchem
www.compchemhighlights.org/2025/10/elec... #compchem
October 31, 2025 at 9:46 AM
New highlight: Electron flow matching for generative reaction mechanism prediction
www.compchemhighlights.org/2025/10/elec... #compchem
www.compchemhighlights.org/2025/10/elec... #compchem
g-xTB: A General-Purpose Extended Tight-Binding Electronic Structure Method For the Elements H to Lr (Z=1–103) www.compchemhighlights.org/2025/06/g-xt... #compchem #WATOC
June 27, 2025 at 8:55 AM
g-xTB: A General-Purpose Extended Tight-Binding Electronic Structure Method For the Elements H to Lr (Z=1–103) www.compchemhighlights.org/2025/06/g-xt... #compchem #WATOC
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...
May 30, 2025 at 11:05 AM
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
April 30, 2025 at 9:01 AM
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
April 18, 2025 at 11:01 AM
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...
Computational discovery of new molecules*
(*that can actually be made)
Here are the slides #compchem
www.dropbox.com/scl/fi/tpv7b...
February 12, 2025 at 8:56 AM
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...
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
January 29, 2025 at 1:10 PM
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
January 16, 2025 at 6:31 AM
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
January 6, 2025 at 9:21 AM
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
December 18, 2024 at 12:58 PM
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
November 11, 2024 at 5:50 AM
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
October 31, 2024 at 1:45 PM
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
SCQC 2024 Scandinavian Community for Quantum Chemistry meeting, August 12-4 🇩🇰 sites.google.com/view/scqc2024/ #compchem
April 14, 2024 at 11:01 AM
SCQC 2024 Scandinavian Community for Quantum Chemistry meeting, August 12-4 🇩🇰 sites.google.com/view/scqc2024/ #compchem