Publications
Journal Article (40)
2024
Journal Article
Leutzsch, M.; ; ; Auer, A. A.; Farès, C.; Controlling Hydrogen Transfer Dynamics in Adaptive Semihydrogenation of Alkynes: Unveiling and Directing Outer- Vs. Inner-Sphere Mechanisms. Chem Catalysis 2024, 4, 101078.
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Journal Article
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.
Journal Article
Gui, X.; Auer, A. A.; ; ; 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.
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Journal Article
Gui, X.; ; 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
Journal Article
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.
Journal Article
Auer, A. A.; Farès, 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
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
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.
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Journal Article
Yang, X.; ; Bhattacharyya, K.; Leutzsch, M.; Kochius, M.; Nöthling, N.; Busch, J.; ; 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.; ; 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
Schiavo, E.; ; ; Auer, A. A.; Comparing London Dispersion Pnictogen–π Interactions in Naphthyl-Substituted Dipnictanes. Dalton Transactions 2022, 51, 5016–5023.
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Journal Article
Auer, A. A.; Formation and Cleavage of a Sb−Sb Double Bond: From Carbene-Coordinated Distibenes to Stibinidenes. European Journal of Inorganic Chemistry 2022, 2022, e202100960.
; ; 2021
Journal Article
Schiavo, E.; Bhattacharyya, K.; ; Auer, A. A. Are Heavy Pnictogen-π Interactions Really “π Interactions”? Chemistry – A European Journal 2021, 27, 14520–14526.
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.; ; Neese, F. DLPNO-MP2 Second Derivatives for the Computation of Polarizabilities and NMR Shieldings. The Journal of Chemical Physics 2021, 154, 164110.
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.; ; Stoychev, G. L.; ; 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.
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.