Publications of Alexander A. Auer

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)

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), pp. 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), pp. 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), pp. 2927 - 2942 (2019)

Poidevin, C.; Paciok, P.; Heegen, M.; Auer, A. A.: High resolution transmission electron microscopy and electronic structure theory investigation of platinum nanoparticles on carbon black. The Journal of Chemical Physics 150 (4), 041705 (2019)

Kitschke, P.; Preda, A.-M.; Auer, A. A.; Scholz, S.; Rüffer, T.; Lang, H.; Mehring, M.: Spirocyclic tin salicyl alcoholates – a combined experimental and theoretical study on their structures, ¹¹⁹Sn NMR chemical shifts and reactivity in thermally induced twin polymerization. Dalton Transactions 48 (1), pp. 220 - 230 (2019)

Stoychev, G. L.; Auer, A. A.; Neese, F.: Efficient and Accurate Prediction of Nuclear Magnetic Resonance Shielding Tensors with Double-Hybrid Density Functional Theory. Journal of Chemical Theory and Computation 14 (9), pp. 4756 - 4771 (2018)

Preda, A.-M.; Krasowska, M. E.; Wrobel, L.; Kitschke, P.; Andrews, P. C.; MacLellan, J. G.; Mertens, L.; Korb, M.; Rüffer, T.; Lang, H. et al.; Auer, A. A.; Mehring, M.: Evaluation of dispersion type metal···π arene interaction in arylbismuth compounds - an experimental and theoretical study. Beilstein Journal of Organic Chemistry 14, pp. 2125 - 2145 (2018)

Stoychev, G. L.; Auer, A. A.; Izsák, R.; Neese, F.: Self-Consistent Field Calculation of Nuclear Magnetic Resonance Chemical Shielding Constants Using Gauge-Including Atomic Orbitals and Approximate Two-Electron Integrals. Journal of Chemical Theory and Computation 14 (2), pp. 619 - 637 (2018)

Gottschalk, H. C.; Poblotzki, A.; Suhm, M. A.; Al-Mogren, M. M.; Antony, J.; Auer, A. A.; Baptista, L.; Benoit, D. M.; Bistoni, G.; Bohle, F. et al.; Dahmani, R.; Firaha, D.; Grimme, S.; Hansen, A.; Harding, M. E.; Hochlaf, M.; Holzner, C.; Jansen, G.; Klopper, W.; Kopp, W. A.; Kröger, L. C.; Leonhard, K.; Mouhib, H.; Neese, F.; Pereira, M. N.; Ulusoy, I. S.; Wuttke, A.; Mata, R. A.: The furan microsolvation blind challenge for quantum chemical methods: First steps. The Journal of Chemical Physics 148 (1), 014301 (2018)