Publikationen

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.

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.

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.

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, 014301.