Publications of Alexander A. Auer

Journal Article (33)

2022
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
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 2022, 28.
Journal Article
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 2022, 144, 16535–16544.
Journal Article
Poidevin, C.; Stoychev, G. L.; Ripplinger, C.; 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
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 2022, 51, 5016–5023.
Journal Article
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, 2022.
2021
Journal Article
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 2021, 143, 12473–12479.
Journal Article
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 2021, 154.
Journal Article
Bhattacharyya, K.; Poidevin, C.; Auer, A. A. Structure and Reactivity of IrOx Nanoparticles for the Oxygen Evolution Reaction in Electrocatalysis: An Electronic Structure Theory Study. The Journal of Physical Chemistry C 2021, 125, 4379–4390.
Journal Article
Poidevin, C.; Auer, A. A. Investigating the Stability of Graphitic Carbon Materials in Electrocatalysis Using Electronic Structure Methods. Carbon 2021, 171, 618–633.
2020
Journal Article
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 2020, 16, 6950–6967.
Journal Article
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 2020, 118.
Journal Article
Farmani, Z.; Vetere, A.; Poidevin, C.; Auer, A. A.; Schrader, W. Studying Natural Buckyballs and Buckybowls in Fossil Materials. Angewandte Chemie International Edition 2020, 59, 15008–15013.
Journal Article
Fritzsche, A.-M.; Scholz, S.; Krasowska, M.; Bhattacharyya, K.; Toma, A. M.; Silvestru, C.; Korb, M.; Rüffer, T.; Lang, H.; Auer, A. A.; Mehring, M. Evaluation of Bismuth-Based Dispersion Energy Donors – Synthesis, Structure and Theoretical Study of 2-Biphenylbismuth(Iii) Derivatives. Physical Chemistry Chemical Physics 2020, 22, 10189–10211.
Journal Article
Gottschalk, H. C.; Poblotzki, A.; Fatima, M.; Obenchain, D. A.; Pérez, C.; Antony, J.; Auer, A. A.; Baptista, L.; Benoit, D. M.; Bistoni, G.; 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 2020, 152.
Journal Article
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 2020, 59, 5788–5796.
2019
Journal Article
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 2019, 20, 2539–2552.
Journal Article
Dzialkowski, K.; Gehlhaar, A.; Wölper, C.; Auer, A. A.; Schulz, S. Structure and Reactivity of 1,8-Bis(Naphthalenediyl)Dipnictanes. Organometallics 2019, 38, 2927–2942.
Journal Article
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 2019, 150.
Journal Article
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 2019, 48, 220–230.
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