Publications of Alexander A. Auer

Krupička, M.; 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.

Bistoni, G.; Riplinger, C.; Minenkov, Y.; Cavallo, L.; 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.

Spanos, I.; Auer, A. A.; Neugebauer, S.; 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.

Minenkov, Y.; Bistoni, G.; Riplinger, C.; Auer, A. A.; Neese, F.; Cavallo, L. 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.

Stoychev, G. L.; Auer, A. A.; Neese, F. Automatic Generation of Auxiliary Basis Sets. Journal of Chemical Theory and Computation 2017, 13, 554–562.

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.

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.

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.

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; Spange, S., Mehring, M., Eds.; Spange, S., Mehring, M., Series Eds.; Walter de Gruyter GmbH: Berlin/Boston, 2019; pp 116–135.

Auer, A. A.; Cap, S.; Antonietti, M.; Cherevko, S.; Deng, X.; Papakonstantinou, G.; Sundmacher, K.; Brüller, S.; Antonyshy, I.; Dimitratos, N.; Davis, R. J.; Fechler, N.; Freakley, S.; Grin, Y.; Gunnoe, B. T.; Haj-Hariri, H.; Hutchings, G.; Liang, H.; Mayrhofer, K. J. J.; Müllen, K.; Neese, F.; Ranjan, C.; Sankar, M.; Schlögl, R.; Schüth, F.; Spanos, I.; Stratmann, M.; Tüysüz, H.; Vidakovic-Koch, T.; Yi, Y.; Zangari, G. 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.