Publikationen von Alexander A. Auer

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 (angenommen)

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), S. 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), S. 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), S. 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), S. 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), S. 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), S. 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), S. 4379 - 4390 (2021)

Poidevin, C.; Auer, A. A.: Investigating the stability of graphitic carbon materials in electrocatalysis using electronic structure methods. Carbon 171, S. 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), S. 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), S. 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), S. 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)

Dai, Y.; Poidevin, C.; Ochoa-Hernández, C.; Auer, A. A.; Tüysüz, H.: A Supported Bismuth Halide Perovskite Photocatalyst for Selective Aliphatic and Aromatic C–H Bond Activation. Angewandte Chemie, International Edition 59 (14), S. 5788 - 5796 (2020)

Krasowska, M.; Fritzsche, A.-M.; Mehring, M.; Auer, A. A.: Balancing Donor‐Acceptor and Dispersion Effects in Heavy Main Group Element π Interactions: Effect of Substituents on the Pnictogen···π Arene Interaction. ChemPhysChem 20 (19), S. 2539 - 2552 (2019)

Dzialkowski, K.; Gehlhaar, A.; Wölper, C.; Auer, A. A.; Schulz, S.: Structure and Reactivity of 1,8-Bis(naphthalenediyl)dipnictanes. Organometallics 38 (15), S. 2927 - 2942 (2019)