Publications of Alexander A. Auer

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)

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)

Krüger, J.; Wölper, C.; Auer, A. A.; Schulz, S.: Formation and Cleavage of a Sb−Sb Double Bond: From Carbene-Coordinated Distibenes to Stibinidenes. European Journal of Inorganic Chemistry 2022 (3), e202100960 (2022)

Schiavo, E.; Bhattacharyya, K.; Mehring, M.; Auer, A. A.: Are Heavy Pnictogen-π Interactions Really “π Interactions”? Chemistry – A European Journal 27 (58), pp. 14520 - 14526 (2021)

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 143 (32), pp. 12473 - 12479 (2021)

Stoychev, G. L.; Auer, A. A.; Gauss, J.; Neese, F.: DLPNO-MP2 second derivatives for the computation of polarizabilities and NMR shieldings. The Journal of Chemical Physics 154 (16), 164110 (2021)

Bhattacharyya, K.; Poidevin, C.; Auer, A. A.: Structure and Reactivity of IrO_x Nanoparticles for the Oxygen Evolution Reaction in Electrocatalysis: An Electronic Structure Theory Study. The Journal of Physical Chemistry C 125 (8), pp. 4379 - 4390 (2021)

Poidevin, C.; Auer, A. A.: Investigating the stability of graphitic carbon materials in electrocatalysis using electronic structure methods. Carbon 171, pp. 618 - 633 (2021)

Dittmer, A.; Stoychev, G. L.; Maganas, D.; Auer, A. A.; Neese, F.: Computation of NMR Shielding Constants for Solids Using an Embedded Cluster Approach with DFT, Double-Hybrid DFT, and MP2. Journal of Chemical Theory and Computation 16 (11), pp. 6950 - 6967 (2020)

Auer, A. A.; Tran, V. A.; Sharma, B.; Stoychev, G. L.; Marx, D.; Neese, F.: A case study of density functional theory and domain-based local pair natural orbital coupled cluster for vibrational effects on EPR hyperfine coupling constants: vibrational perturbation theory versus ab initio molecular dynamics. Molecular Physics 118 (19-20), e1797916 (2020)

Farmani, Z.; Vetere, A.; Poidevin, C.; Auer, A. A.; Schrader, W.: Studying Natural Buckyballs and Buckybowls in Fossil Materials. Angewandte Chemie International Edition 59 (35), pp. 15008 - 15013 (2020)

Fritzsche, A.-M.; Scholz, S.; Krasowska, M.; Bhattacharyya, K.; Toma, A. M.; Silvestru, C.; Korb, M.; Rüffer, T.; Lang, H.; Auer, A. A. et al.; Mehring, M.: Evaluation of bismuth-based dispersion energy donors – synthesis, structure and theoretical study of 2-biphenylbismuth(iii) derivatives. Physical Chemistry Chemical Physics 22 (18), pp. 10189 - 10211 (2020)

Gottschalk, H. C.; Poblotzki, A.; Fatima, M.; Obenchain, D. A.; Pérez, C.; Antony, J.; Auer, A. A.; Baptista, L.; Benoit, D. M.; Bistoni, G. et al.; Bohle, F.; Dahmani, R.; Firaha, D.; Grimme, S.; Hansen, A.; Harding, M. E.; Hochlaf, M.; Holzner, C.; Jansen, G.; Klopper, W.; Kopp, W. A.; Krasowska, M.; Kröger, L. C.; Leonhard, K.; Mogren Al-Mogren, M.; Mouhib, H.; Neese, F.; Pereira, M. N.; Prakash, M.; Ulusoy, I. S.; Mata, R. A.; Suhm, M. A.; Schnell, M.: The first microsolvation step for furans: New experiments and benchmarking strategies. The Journal of Chemical Physics 152 (16), 164303 (2020)