Publikationen von Alexander A. Auer
Alle Typen
Zeitschriftenartikel (37)
2019
Zeitschriftenartikel
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.
Zeitschriftenartikel
Auer, A. A.; Structure and Reactivity of 1,8-Bis(naphthalenediyl)dipnictanes. Organometallics 2019, 38, 2927–2942.
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Zeitschriftenartikel
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.
Zeitschriftenartikel
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
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
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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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
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
Zeitschriftenartikel
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.
Zeitschriftenartikel
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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Zeitschriftenartikel
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.
Zeitschriftenartikel
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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Zeitschriftenartikel
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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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, 054104.
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; , , Hrsg.; , , Hrsg.; Walter de Gruyter GmbH: Berlin/Boston, 2019; S 116–135.
Sonstige (1)
2015
Sonstige
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. 1.-6. Aufl. De Gruyter: Berlin Dezember 1, 2015, S 7–21.