Publications of Alexander A. Auer

Auer, A. A.; Bistoni, G.; Kitschke, P.; Mehring, M.; Ebert, T.; Spange, S.: Electronic Structure Calculations and Experimental Studies on the Thermal Initiation of the Twin Polymerization Process. ChemPlusChem 82 (12), pp. 1396 - 1407 (2017)

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 38 (21), pp. 1853 - 1868 (2017)

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 13 (7), pp. 3220 - 3227 (2017)

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 7 (6), pp. 3768 - 3778 (2017)

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 19 (14), pp. 9374 - 9391 (2017)

Stoychev, G. L.; Auer, A. A.; Neese, F.: Automatic Generation of Auxiliary Basis Sets. Journal of Chemical Theory and Computation 13 (2), pp. 554 - 562 (2017)

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 23 (4), pp. 865 - 873 (2017)

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 12 (10), pp. 4778 - 4792 (2016)

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 145 (5), 054104 (2016)

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, pp. 116 - 135 (Eds. Spange, S.; Mehring, M.). Walter de Gruyter GmbH, Berlin/Boston (2019)

Auer, A. A.; Cap, S.; Antonietti, M.; Cherevko, S.; Deng, X.; Papakonstantinou, G.; Sundmacher, K.; Brüller, S.; Antonyshy, I.; Dimitratos, N. et al.; 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 5 (1-6 Ed.), pp. 7 - 21 (2015)