Publications

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.

Altun, A.; Leach, I. F.; Neese, F.; Bistoni, G. A Universally Applicable Method for Disentangling the Effect of Individual Noncovalent Interactions on the Binding Energy. ChemRxiv: the Preprint Server for Chemistry 2024.

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.

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 Computation 2022, 18, 2292–2307.

Chatterjee, S.; Harden, I.; Bistoni, G.; Castillo, R. G.; Chabbra, S.; van Gastel, M.; Schnegg, A.; Bill, E.; Birrell, J. A.; Morandi, B.; Neese, F.; DeBeer, S. A Combined Spectroscopic and Computational Study on the Mechanism of Iron-Catalyzed Aminofunctionalization of Olefins Using Hydroxylamine Derived N–O Reagent as the “Amino” Source and “Oxidant.” Journal of the American Chemical Society 2022, 144, 2637–2656.

Das, S.; Mitschke, B.; De, C. K.; Harden, I.; Bistoni, G.; List, B. Harnessing the Ambiphilicity of Silyl Nitronates in a Catalytic Asymmetric Approach to Aliphatic β³-Amino Acids. Nature Catalysis 2021, 4, 1043–1049.

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 A 2021, 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 Science 2021, 12, 12785–12793.

Caló, F. P.; Bistoni, G.; Auer, A. A.; Leutzsch, M.; Fürstner, A. Triple Resonance Experiments for the Rapid Detection of ¹⁰³Rh NMR Shifts: A Combined Experimental and Theoretical Study into Dirhodium and Bismuth–Rhodium Paddlewheel Complexes. Journal of the American Chemical Society 2021, 143, 12473–12479.

Riu, M.-L. Y.; Bistoni, G.; Cummins, C. C. Understanding the Nature and Properties of Hydrogen–Hydrogen Bonds: The Stability of a Bulky Phosphatetrahedrane as a Case Study. The Journal of Physical Chemistry A 2021, 125, 6151–6157.

Ghosh, S.; Neese, F.; Izsák, R.; Bistoni, G. Fragment-Based Local Coupled Cluster Embedding Approach for the Quantification and Analysis of Noncovalent Interactions: Exploring the Many-Body Expansion of the Local Coupled Cluster Energy. Journal of Chemical Theory and Computation 2021, 17, 3348–3359.