Publications
Journal Article (47)
2024
Journal Article
Stoychev, G. L.; ; ; Neese, F.; ; Auer, A. A.; ; ; Parahydrogen-Enhanced Magnetic Resonance Identification of Intermediates in [Fe]-Hydrogenase Catalysis. Nature Catalysis 2024, 7, 1417–1429.
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Journal Article
Auer, A. A.; ; 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.
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Journal Article
Altun, A.; Schiavo, E.; ; ; 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.
Journal Article
Gui, X.; ; ; ; ; ; ; ; ; ; ; ; Auer, A. A.; ; Analysis of Chemical Exchange in Iridium N-Heterocyclic Carbene Complexes Using Heteronuclear Parahydrogen-Enhanced NMR. Communications Chemistry 2024, 7, 286.
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Journal Article
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 2024, e202400117.
Journal Article
Peeters, M.; ; 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.
Journal Article
Leutzsch, M.; ; ; Auer, A. A.; Farès, C.; Controlling Hydrogen Transfer Dynamics in Adaptive Semihydrogenation of Alkynes: Unveiling and Directing Outer- Vs. Inner-Sphere Mechanisms. Chem Catalysis 2024, 4, 101078.
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Journal Article
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.
Journal Article
Gui, X.; Auer, A. A.; ; ; 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.
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Journal Article
Gui, X.; ; 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.
2023
Journal Article
Auer, A. A.; 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.
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Journal Article
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.
Journal Article
Auer, A. A.; Farès, C.; A Cooperative Rhodium/Secondary Phosphine Oxide [Rh/P(O)NBu2] Template for Catalytic Hydrodefluorination of Perfluoroarenes. Angewandte Chemie International Edition 2023, 62, e202219127.
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Journal Article
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.
Journal Article
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.
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Journal Article
Yang, X.; ; Bhattacharyya, K.; Leutzsch, M.; Kochius, M.; Nöthling, N.; Busch, J.; ; 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.
Journal Article
Poidevin, C.; Stoychev, G. L.; ; 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.
Journal Article
Schiavo, E.; ; ; Auer, A. A.; Comparing London Dispersion Pnictogen–π Interactions in Naphthyl-Substituted Dipnictanes. Dalton Transactions 2022, 51, 5016–5023.
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Journal Article
Auer, A. A.; Formation and Cleavage of a Sb−Sb Double Bond: From Carbene-Coordinated Distibenes to Stibinidenes. European Journal of Inorganic Chemistry 2022, 2022, e202100960.
; ; 2021
Journal Article
Schiavo, E.; Bhattacharyya, K.; ; Auer, A. A. Are Heavy Pnictogen-π Interactions Really “π Interactions”? Chemistry – A European Journal 2021, 27, 14520–14526.