Publications

Peeters, M.; Marchal, L.; Lerda, S.; Bistoni, G.; Fürstner, A. Dispersive Fluorine/Bromine Interactions as Key Selectivity Determinant: Asymmetric Cyclopropanations with 3,3,3-Trifluoro-2-Diazopropionate Catalyzed by a Heterochiral-at-The-Metal Centers Dirhodium Paddlewheel Complex. Journal of the American Chemical Society 2026, 148, 1337–1346.

Baldinelli, L.; Lerda, S.; Kayal, R.; Neese, F.; De Angelis, F.; Bistoni, G. Deciphering Asymmetric Induction in Photoredox Catalysis by Chiral Counteranions. ACS Catalysis 2026, 16, 766–774.

Lerda, S.; Altun, A.; Faculak, M. S.; Alexanian, E. J.; Bistoni, G. Shedding Light on Photochemical Activation and Catalytic Mechanism of Cobalt-Catalyzed Alkene Hydroaminocarbonylation. ACS Catalysis 2025, 15, 16506–16512.

Altun, A.; Neese, F.; Bistoni, G. LEDAW: An Integrated Software Suite with GUI for Automating Local Energy Decomposition Analysis of Molecular Interactions. Journal of Chemical Information and Modeling 2025, 65, 8917–8923.

Cárdenas Sabando, R.; Riplinger, C.; Wennmohs, F.; Neese, F.; Bistoni, G. Broadening the Scope of the ETS-NOCV Scheme: A Versatile Implementation in ORCA. Journal of Chemical Theory and Computation 2025, 21, 7920–7934.

Peeters, M.; Baldinelli, L.; Lerda, S.; Bistoni, G.; Fürstner, A. Dirhodium Complexes Heterochiral-at-the-Metal Centers: An Alternative Type of Paddlewheel Catalyst for Asymmetric Synthesis. Journal of the American Chemical Society 2025, 147, 12418–12424.

Altun, A.; Leach, I. F.; Neese, F.; Bistoni, G. A Generally Applicable Method for Disentangling the Effect of Individual Noncovalent Interactions on the Binding Energy. Angewandte Chemie International Edition 2025, 64, e202421922.

Kayal, R.; Baldinelli, L.; Harden, I.; Neese, F.; Bistoni, G. Understanding and Quantifying the Impact of Solute–Solvent Van der Waals Interactions on the Selectivity of Asymmetric Catalytic Transformations. Chemical Science 2025, 16, 2700–2709.

Altun, A.; Schiavo, E.; Mehring, M.; Schulz, S.; Bistoni, G.; Auer, A. A. Rationalizing Polymorphism with Local Correlation-Based Methods: a Case Study of Pnictogen Molecular Crystals. Physical Chemistry Chemical Physics 2024, 26, 28733–28745.

Peeters, M.; Baldinelli, L.; Leutzsch, M.; Caló, F. P.; Auer, A. A.; Bistoni, G.; Fürstner, A. In Situ Observation of Elusive Dirhodium Carbenes and Studies on the Innate Role of Carboxamidate Ligands in Dirhodium Paddlewheel Complexes: A Combined Experimental and Computational Approach. Journal of the American Chemical Society 2024, 146, 26466–26477.

Bistoni, G.; Altun, A.; Wang, Z.; Neese, F. Local Energy Decomposition Analysis of London Dispersion Effects: From Simple Model Dimers to Complex Biomolecular Assemblies. Accounts of Chemical Research 2024, 57, 1411–1420.

Gui, X.; Sorbelli, D.; Caló, F. P.; Leutzsch, M.; Patzer, M.; Fürstner, A.; Bistoni, G.; Auer, A. A. Elucidating the Electronic Nature of Rh-Based Paddlewheel Catalysts from ¹⁰³Rh NMR Chemical Shifts: Insights from Quantum Mechanical Calculations. Chemistry – A European Journal 2024, 30, e202301846.

Singh, V. K.; Zhu, C.; De, C. K.; Leutzsch, M.; Baldinelli, L.; Mitra, R.; Bistoni, G.; List, B. Taming Secondary Benzylic Cations in Catalytic Asymmetric S_N1 Reactions. Science 2023, 382, 325–329.

Grimm, J. A. A.; Zhou, H.; Properzi, R.; Leutzsch, M.; Bistoni, G.; Nienhaus, J.; List, B. Catalytic Asymmetric Synthesis of Cannabinoids and Menthol from Neral. Nature 2023, 615, 634–639.

Zhou, H.; Properzi, R.; Leutzsch, M.; Belanzoni, P.; Bistoni, G.; Tsuji, N.; Han, J. T.; Zhu, C.; List, B. Organocatalytic DYKAT of Si-Stereogenic Silanes. Journal of the American Chemical Society 2023, 145, 4994–5000.

Schümann, J. M.; Ochmann, L.; Becker, J.; Altun, A.; Harden, I.; Bistoni, G.; Schreiner, P. R. Exploring the Limits of Intramolecular London Dispersion Stabilization with Bulky Dispersion Energy Donors in Alkane Solution. Journal of the American Chemical Society 2023, 145, 2093–2097.

Harden, I.; Neese, F.; Bistoni, G. An Induced-Fit Model for Asymmetric Organocatalytic Reactions: a Case Study of the Activation of Olefins Via Chiral Brønsted Acid Catalysts. Chemical Science 2022, 13, 8848–8859.

Eckhardt, A. K.; Riu, M.-L. Y.; Ye, M.; Müller, P.; Bistoni, G.; Cummins, C. C. Taming Phosphorus Mononitride. Nature Chemistry 2022, 14, 928–934.

Bruno, G.; de Souza, B.; Neese, F.; Bistoni, G. Can Domain-Based Local Pair Natural Orbitals Approaches Accurately Predict Phosphorescence Energies? Physical Chemistry Chemical Physics 2022, 24, 14228–14241.

Caló, F. P.; Zimmer, A.; Bistoni, G.; Fürstner, A. From Serendipity to Rational Design: Heteroleptic Dirhodium Amidate Complexes for Diastereodivergent Asymmetric Cyclopropanation. Journal of the American Chemical Society 2022, 144, 7465–7478.