Publications

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.

Singha, S.; Buchsteiner, M.; Bistoni, G.; Goddard, R.; Fürstner, A. A New Ligand Design Based on London Dispersion Empowers Chiral Bismuth–Rhodium Paddlewheel Catalysts. Journal of the American Chemical Society 2021, 143, 5666–5673.

Berraud-Pache, R.; Santamaría-Aranda, E.; de Souza, B.; Bistoni, G.; Neese, F.; Sampedro, D.; Izsák, R. Redesigning Donor–Acceptor Stenhouse Adduct Photoswitches through a Joint Experimental and Computational Study. Chemical Science 2021, 12, 2916–2924.

Beck, M. E.; Riplinger, C.; Neese, F.; Bistoni, G. Unraveling Individual Host–Guest Interactions in Molecular Recognition from First Principles Quantum Mechanics: Insights into the Nature of Nicotinic Acetylcholine Receptor Agonist Binding. Journal of Computational Chemistry 2021, 42, 293–302.

Altun, A.; Izsák, R.; Bistoni, G. Local Energy Decomposition of Coupled‐Cluster Interaction Energies: Interpretation, Benchmarks, and Comparison with Symmetry‐Adapted Perturbation Theory. International Journal of Quantum Chemistry 2021, 121, e26339.