Publikationen

Zeitschriftenartikel (40)

2024
Zeitschriftenartikel
Chugh, V.; Wu, J.; Leutzsch, M.; Randel, H.; Weyhermüller, T.; Auer, A. A.; Farès, C.; Werlé, C. Controlling hydrogen transfer dynamics in adaptive semihydrogenation of alkynes: Unveiling and directing outer- vs. inner-sphere mechanisms. Chem Catalysis 2024, 4, 101078.
Zeitschriftenartikel
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.
Zeitschriftenartikel
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 2024, 15, 1195–1203.
Zeitschriftenartikel
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 2024, 30, e202301846.
2023
Zeitschriftenartikel
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.
Zeitschriftenartikel
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 2023, 62, e202219127.
2022
Zeitschriftenartikel
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.
Zeitschriftenartikel
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, e202201544.
Zeitschriftenartikel
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.
Zeitschriftenartikel
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 2022, 18, 2408–2417.
Zeitschriftenartikel
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.
Zeitschriftenartikel
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, e202100960.
2021
Zeitschriftenartikel
Schiavo, E.; Bhattacharyya, K.; Mehring, M.; Auer, A. A. Are Heavy Pnictogen-π Interactions Really “π Interactions”? Chemistry – A European Journal 2021, 27, 14520–14526.
Zeitschriftenartikel
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.
Zeitschriftenartikel
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, 164110.
Zeitschriftenartikel
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.
Zeitschriftenartikel
Poidevin, C.; Auer, A. A. Investigating the stability of graphitic carbon materials in electrocatalysis using electronic structure methods. Carbon 2021, 171, 618–633.
2020
Zeitschriftenartikel
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.
Zeitschriftenartikel
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, e1797916.
Zeitschriftenartikel
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.
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