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 Society2025.
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 Edition2025, 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 Science2025, 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 Physics2024, 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 Society2024, 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 Research2024, 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 Journal2024, 30, e202301846.
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 Society2023, 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 Science2022, 13, 8848–8859.
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 Society2022, 144, 7465–7478.
Altun, A.; Neese, F.; Bistoni, G. Open-Shell Variant of the London Dispersion-Corrected Hartree–Fock Method (HFLD) for the Quantification and Analysis of Noncovalent Interaction Energies. Journal of Chemical Theory and Computation2022, 18, 2292–2307.
Altun, A.; Ghosh, S.; Riplinger, C.; Neese, F.; Bistoni, G. Addressing the System-Size Dependence of the Local Approximation Error in Coupled-Cluster Calculations. The Journal of Physical Chemistry A2021, 125, 9932–9939.
Altun, A.; Garcia-Ratés, M.; Neese, F.; Bistoni, G. Unveiling the complex pattern of intermolecular interactions responsible for the stability of the DNA duplex. Chemical Science2021, 12, 12785–12793.