Publikationen von Alexander A. Auer

Rütter, D.; Nöthling, N.; Leutzsch, M.; Auer, A. A.; Fürstner, A. Tripodal Silanolate Ligands Expand [MoX₃] Chemistry Beyond Its Traditional Borders. Journal of the American Chemical Society 2025.

Gui, X.; Auer, A. A. Electronic Structure Simulations of the Platinum/Support/Ionomer Interface in Proton Exchange Membrane Fuel Cells. Fuel Cells: from Fundamentals to Systems 2025, 25, e202400117.

Feliciano, G. T.; Auer, A. A. Toward Explicit Solvation for Simulations of Electrocatalytic Reactions: AIMD for pKa and Redox Potentials of Transition Metal Compounds and Catalyst Models. The Journal of Physical Chemistry A 2025, 129, 1757–1768.

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.

Jena, S.; Frenzen, L.; Chugh, V.; Wu, J.; Weyhermüller, T.; Auer, A. A.; Werlé, C. A Cooperative Cobalt-Driven System for One-Carbon Extension in the Synthesis of (Z)-Silyl Enol Ethers from Aldehydes: Unlocking Regio- and Stereoselectivity. Journal of the American Chemical Society 2023, 145, 27922–27932.

Moon, H. W.; Wang, F.; Bhattacharyya, K.; Planas, O.; Leutzsch, M.; Nöthling, N.; Auer, A. A.; Cornella, J. Mechanistic Studies on the Bismuth-Catalyzed Transfer Hydrogenation of Azoarenes. Angewandte Chemie International Edition 2023, 62, e202313578.

Chang, W.-C.; Randel, H.; Weyhermüller, T.; Auer, A. A.; Farès, C.; Werlé, C. A Cooperative Rhodium/Secondary Phosphine Oxide [Rh/P(O)nBu₂] Template for Catalytic Hydrodefluorination of Perfluoroarenes. Angewandte Chemie International Edition 2023, 62, e202219127.

Bhattacharyya, K.; Auer, A. A. Oxygen Evolution Reaction Electrocatalysis on Cobalt(oxy)hydroxide: Role of Fe Impurities. The Journal of Physical Chemistry C 2022, 126, 18623–18635.

Jaeschke, S. O.; Lindhorst, T. K.; Auer, A. A. Between Two Chairs: Combination of Theory and Experiment for the Determination of the Conformational Dynamics of Xylosides. Chemistry – A European Journal 2022, 28, e202201544.

Yang, X.; Reijerse, E. J.; Bhattacharyya, K.; Leutzsch, M.; Kochius, M.; Nöthling, N.; Busch, J.; Schnegg, A.; Auer, A. A.; Cornella, J. Radical Activation of N–H and O–H Bonds at Bismuth(II). Journal of the American Chemical Society 2022, 144, 16535–16544.

Poidevin, C.; Stoychev, G. L.; Riplinger, C.; Auer, A. A. High Level Electronic Structure Calculation of Molecular Solid-State NMR Shielding Constants. Journal of Chemical Theory and Computation 2022, 18, 2408–2417.

Gehlhaar, A.; Schiavo, E.; Wölper, C.; Schulte, Y.; Auer, A. A.; Schulz, S. Comparing London dispersion pnictogen–π interactions in naphthyl-substituted dipnictanes. Dalton Transactions 2022, 51, 5016–5023.