Publications of Alexander A. Auer
All genres
Journal Article (38)
2020
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.; ; ; 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
Auer, A. A.; Structure and Reactivity of 1,8-Bis(Naphthalenediyl)Dipnictanes. Organometallics 2019, 38, 2927–2942.
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Journal Article
Poidevin, C.; Paciok, P.; ; 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, 041705.
Journal Article
Auer, A. A.; ; ; ; 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.
; ; 2018
Journal Article
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 2018, 14, 4756–4771.
Journal Article
Krasowska, M. E.; ; ; ; ; ; ; ; ; Auer, A. A.; Evaluation of Dispersion Type Metal···π Arene Interaction in Arylbismuth Compounds - an Experimental and Theoretical Study. Beilstein Journal of Organic Chemistry 2018, 14, 2125–2145.
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Journal Article
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 2018, 14, 619–637.
Journal Article
Auer, A. A.; ; ; Bistoni, G.; ; ; ; ; ; ; ; ; ; ; ; ; ; ; Neese, F.; ; ; ; The Furan Microsolvation Blind Challenge for Quantum Chemical Methods: First Steps. The Journal of Chemical Physics 2018, 148, 014301.
; ; ; ; ; 2017
Journal Article
Auer, A. A.; Bistoni, G.; ; ; ; Electronic Structure Calculations and Experimental Studies on the Thermal Initiation of the Twin Polymerization Process. ChemPlusChem 2017, 82, 1396–1407.
Journal Article
Sivalingam, K.; Huntington, L.; Auer, A. A.; Neese, F. A Toolchain for the Automatic Generation of Computer Codes for Correlated Wavefunction Calculations. Journal of Computational Chemistry 2017, 38, 1853–1868.
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Journal Article
Bistoni, G.; Riplinger, C.; ; ; Auer, A. A.; Neese, F. Treating Subvalence Correlation Effects in Domain Based Pair Natural Orbital Coupled Cluster Calculations: An Out-of-the-Box Approach. Journal of Chemical Theory and Computation 2017, 13, 3220–3227.
Journal Article
Auer, A. A.; ; Deng, X.; Tüysüz, H.; Schlögl, R. Standardized Benchmarking of Water Splitting Catalysts in a Combined Electrochemical Flow Cell/Inductively Coupled Plasma–Optical Emission Spectrometry (ICP-OES) Setup. ACS Catalysis 2017, 7, 3768–3778.
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Journal Article
Bistoni, G.; Riplinger, C.; Auer, A. A.; Neese, F.; Pair Natural Orbital and Canonical Coupled Cluster Reaction Enthalpies Involving Light to Heavy Alkali and Alkaline Earth Metals: the Importance of Sub-Valence Correlation. Physical Chemistry Chemical Physics 2017, 19, 9374–9391.
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Journal Article
Stoychev, G. L.; Auer, A. A.; Neese, F. Automatic Generation of Auxiliary Basis Sets. Journal of Chemical Theory and Computation 2017, 13, 554–562.
Journal Article
Bistoni, G.; Auer, A. A.; Neese, F. Understanding the Role of Dispersion in Frustrated Lewis Pairs and Classical Lewis Adducts: A Domain‐Based Local Pair Natural Orbital Coupled Cluster Study. Chemistry – A European Journal 2017, 23, 865–873.
2016
Journal Article
Schneider, W. B.; Bistoni, G.; Sparta, M.; Saitow, M.; Riplinger, C.; Auer, A. A.; Neese, F. Decomposition of Intermolecular Interaction Energies Within the Local Pair Natural Orbital Coupled Cluster Framework. Journal of Chemical Theory and Computation 2016, 12, 4778–4792.
Journal Article
Sivalingam, K.; Krupicka, M.; Auer, A. A.; Neese, F. Comparison of Fully Internally and Strongly Contracted Multireference Configuration Interaction Procedures. The Journal of Chemical Physics 2016, 145, 054104.
Book Chapter (1)
2019
Book Chapter
Auer, A. A.; Bistoni, G. Theory of the TP-Computational Studies on the Mechanism of the Proton-Catalyzed and Thermally Induced TP, Part of Chapter 3: Structure and Theory. In Twin Polymerization: New Strategy for Hybrid Materials Synthesis; , , Eds.; , , Series Eds.; Walter de Gruyter GmbH: Berlin/Boston, 2019; pp 116–135.
Other (1)
2015
Other
Auer, A. A.; ; Antonietti, M.; ; Deng, X.; ; Sundmacher, K.; Brüller, S.; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; Schüth, F.; ; ; Tüysüz, H.; ; ; MAXNET Energy – Focusing Research in Chemical Energy Conversion on the Electrocatlytic Oxygen Evolution. Green: The International Journal of Sustainable Energy Conversion and Storage. 1st-6th ed. De Gruyter: Berlin December 1, 2015, pp 7–21.