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3 article(s) from Jensen, Jan H.

Computational prediction of C–H hydricities and their use in predicting the regioselectivity of electron-rich C–H functionalisation reactions

Rasmus M. Borup,
Nicolai Ree and
Jan H. Jensen

Beilstein J. Org. Chem. 2026, 22, 603–610, doi:10.3762/bjoc.22.46

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Figure 1: Different cleavage methods for C–H bonds. Heterolytic bond dissociation energy with proton dissocia...

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Figure 2: Correlating QM-computed [Graphic 6] values and experimental hydricities for 35 compounds [7]. r: Pearson correlat...

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Figure 3: Correlating ML-predicted BDE values using ALFABET and experimental hydricities for 35 compounds [7]. r...

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Figure 4: ML-predicted hydricities vs QM-computed hydricities of the held-out test set (145 compounds; 671 hy...

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Figure 5: Examples of functionalisation of electron-rich C–H bonds via innate insertion or H-abstraction take...

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Published 17 Apr 2026

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Enhancing chemical synthesis planning: automated quantum mechanics-based regioselectivity prediction for C–H activation with directing groups

Julius Seumer,
Nicolai Ree and
Jan H. Jensen

Beilstein J. Org. Chem. 2025, 21, 1171–1182, doi:10.3762/bjoc.21.94

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Figure 1: Overview of the predictive workflow: For the shown substrate on the left, three unique activation s...

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Figure 2: Example of the output from running the SMARTS pattern approach introduced by Tomberg et al. [9] with t...

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Figure 3: An example where our algorithm found a more specific SMARTS pattern match than highlighted in Tombe...

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Figure 4: An example highlighting the difficulties in prioritizing the SMARTS patterns. All three patterns ma...

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Figure 5: Example of a combination of C–H bond and DG that is discarded because of the angle constraint on th...

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Figure 6: Example of combinations of C–H bonds and DGs that are considered identical because of symmetry of t...

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Figure 7: Example of combinations of C–H bonds and DGs that are considered identical because of symmetry of t...

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Figure 8: Example of combinations of C–H bonds and DGs that are considered identical because of resonance str...

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Figure 9: A: Distribution of correct (green) and wrong (red) predictions for molecules with two to five poten...

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Figure 10: Molecules with five potential reaction sites that are predicted wrong by the QM workflow. The exper...

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Figure 11: Predictions of reaction sites within a 1 kcal·mol⁻¹ threshold for ten molecules are marked with a b...

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Figure 12: Substrate with six potential unique reaction sites for C–H functionalization. The experimentally de...

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Published 16 Jun 2025

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pKalculator: A pK_a predictor for C–H bonds

Rasmus M. Borup,
Nicolai Ree and
Jan H. Jensen

Beilstein J. Org. Chem. 2024, 20, 1614–1622, doi:10.3762/bjoc.20.144

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Figure 1: Correlating computed [Graphic 9] values and experimental pK_a values for 695 compounds. r: Pearson correlation ...

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Figure 2: ML-predicted pK_a values vs QM-computed pK_a values of the held-out test set (155 compounds; 789 pK_a ...

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Scheme 1: Predicting the reaction site for three different reactions from the out-of-sample dataset from Reax...

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Figure 3: Predicting the site of borylation for a set of six experimentally reported borylation reactions [45]. A...

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Published 16 Jul 2024

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Computational prediction of C–H hydricities and their use in predicting the regioselectivity of electron-rich C–H functionalisation reactions

Enhancing chemical synthesis planning: automated quantum mechanics-based regioselectivity prediction for C–H activation with directing groups

pKalculator: A pKa predictor for C–H bonds

pKalculator: A pK_a predictor for C–H bonds