Publications

Kaltschnee, L.; Pravdivtsev, A. N.; Gehl, M.; Huang, G.; Stoychev, G. L.; Riplinger, C.; Keitel, M.; Neese, F.; Hövener, J.-B.; Auer, A. A.; Griesinger, C.; Shima, S.; Glöggler, S. Parahydrogen-Enhanced Magnetic Resonance Identification of Intermediates in [Fe]-Hydrogenase Catalysis. Nature Catalysis 2024, 7, 1417–1429.

Pracht, M.; Roschke, F.; Rüffer, T.; Korb, M.; Schaarschmidt, D.; Auer, A. A.; Lang, H.; Mehring, M. Main Group Metal Complexes of Si, Ge and Al with an Unsymmetrical N,N’-Substituted Diamide Ligand. European Journal of Inorganic Chemistry 2024, 27, e202400450.

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.

Assaf, C. D.; Gui, X.; Salnikov, O. G.; Brahms, A.; Chukanov, N. V.; Skovpin, I. V.; Chekmenev, E. Y.; Herges, R.; Duckett, S. B.; Koptyug, I. V.; Buckenmaier, K.; Körber, R.; Plaumann, M.; Auer, A. A.; Hövener, J.-B.; Pravdivtsev, A. N. Analysis of Chemical Exchange in Iridium N-Heterocyclic Carbene Complexes Using Heteronuclear Parahydrogen-Enhanced NMR. Communications Chemistry 2024, 7, 286.

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.

Chugh, V.; Wu, J.; Leutzsch, M.; Randel, H.; Weyhermüller, T.; Auer, A. A.; Farès, C.; Werlé, C. Controlling Hydrogen Transfer Dynamics in Adaptive Semihydrogenation of Alkynes: Unveiling and Directing Outer- Vs. Inner-Sphere Mechanisms. Chem Catalysis 2024, 4, 101078.

Lechner, M. H.; Papadopoulos, A.; Sivalingam, K.; Auer, A. A.; Koslowski, A.; Becker, U.; Wennmohs, F.; Neese, F. Code Generation in ORCA: Progress, Efficiency and Tight Integration. Physical Chemistry Chemical Physics 2024, 26, 15205–15220.

Assaf, C. D.; Gui, X.; Auer, A. A.; Duckett, S. B.; Hövener, J.-B.; Pravdivtsev, A. N. J Coupling Constants of <1 Hz Enable ¹³C Hyperpolarization of Pyruvate Via Reversible Exchange of Parahydrogen. The Journal of Physical Chemistry Letters 2024, 15, 1195–1203.

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.