Publikationen von Alexander A. Auer

Zeitschriftenartikel (33)

2018
Zeitschriftenartikel
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.
Zeitschriftenartikel
Preda, A.-M.; Krasowska, M. E.; Wrobel, L.; Kitschke, P.; Andrews, P. C.; MacLellan, J. G.; Mertens, L.; Korb, M.; Rüffer, T.; Lang, H.; Auer, A. A.; Mehring, M. 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.
Zeitschriftenartikel
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.
Zeitschriftenartikel
Gottschalk, H. C.; Poblotzki, A.; Suhm, M. A.; Al-Mogren, M. M.; Antony, J.; Auer, A. A.; Baptista, L.; Benoit, D. M.; Bistoni, G.; Bohle, F.; Dahmani, R.; Firaha, D.; Grimme, S.; Hansen, A.; Harding, M. E.; Hochlaf, M.; Holzner, C.; Jansen, G.; Klopper, W.; Kopp, W. A.; Kröger, L. C.; Leonhard, K.; Mouhib, H.; Neese, F.; Pereira, M. N.; Ulusoy, I. S.; Wuttke, A.; Mata, R. A. The furan microsolvation blind challenge for quantum chemical methods: First steps. The Journal of Chemical Physics 2018, 148.
2017
Zeitschriftenartikel
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 2017, 82, 1396–1407.
Zeitschriftenartikel
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.
Zeitschriftenartikel
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.
Zeitschriftenartikel
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.
Zeitschriftenartikel
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.
Zeitschriftenartikel
Stoychev, G. L.; Auer, A. A.; Neese, F. Automatic Generation of Auxiliary Basis Sets. Journal of Chemical Theory and Computation 2017, 13, 554–562.
Zeitschriftenartikel
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
Zeitschriftenartikel
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.
Zeitschriftenartikel
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.

Buchkapitel (1)

2019
Buchkapitel
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., Hrsg.; Spange, S., Mehring, M., Hrsg.; Walter de Gruyter GmbH: Berlin/Boston, 2019; S 116–135.

Sonstige (1)

2015
Sonstige
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. 1.-6. Aufl. De Gruyter: Berlin Dezember 1, 2015, S 7–21.
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