Publications of 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 25 (2), e202400117 (2025)

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 129 (6), pp. 1757 - 1768 (2025)

Kaltschnee, L.; Pravdivtsev, A. N.; Gehl, M.; Huang, G.; Stoychev, G. L.; Riplinger, C.; Keitel, M.; Neese, F.; Hövener, J.-B.; Auer, A. A. et al.; Griesinger, C.; Shima, S.; Glöggler, S.: Parahydrogen-enhanced magnetic resonance identification of intermediates in [Fe]-hydrogenase catalysis. Nature Catalysis 7, pp. 1417 - 1429 (2024)

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 27 (35), e202400450 (2024)

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 26 (45), pp. 28733 - 28745 (2024)

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. et al.; 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 7, 286 (2024)

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 146 (38), pp. 26466 - 26477 (2024)

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 4 (9), 101078 (2024)

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 26 (21), pp. 15205 - 15220 (2024)

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 15 (5), pp. 1195 - 1203 (2024)

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 30 (4), e202301846 (2024)

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 145 (51), pp. 27922 - 27932 (2023)

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 62 (49), e202313578 (2023)

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 62 (23), e202219127 (2023)

Bhattacharyya, K.; Auer, A. A.: Oxygen Evolution Reaction Electrocatalysis on Cobalt(oxy)hydroxide: Role of Fe Impurities. The Journal of Physical Chemistry C 126 (44), pp. 18623 - 18635 (2022)

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 28 (56), e202201544 (2022)

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 144 (36), pp. 16535 - 16544 (2022)

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 18 (4), pp. 2408 - 2417 (2022)

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 51 (13), pp. 5016 - 5023 (2022)