Publikationen

Dittmer, A.; Stoychev, G. L.; Maganas, D.; Auer, A. A.; Neese, F. Computation of NMR Shielding Constants for Solids Using an Embedded Cluster Approach with DFT, Double-Hybrid DFT, and MP2. Journal of Chemical Theory and Computation 2020, 16, 6950–6967.

Auer, A. A.; Tran, V. A.; Sharma, B.; Stoychev, G. L.; Marx, D.; Neese, F. A case study of density functional theory and domain-based local pair natural orbital coupled cluster for vibrational effects on EPR hyperfine coupling constants: vibrational perturbation theory versus ab initio molecular dynamics. Molecular Physics 2020, 118, e1797916.

Farmani, Z.; Vetere, A.; Poidevin, C.; Auer, A. A.; Schrader, W. Studying Natural Buckyballs and Buckybowls in Fossil Materials. Angewandte Chemie International Edition 2020, 59, 15008–15013.

Fritzsche, A.-M.; Scholz, S.; Krasowska, M.; Bhattacharyya, K.; Toma, A. M.; Silvestru, C.; Korb, M.; Rüffer, T.; Lang, H.; Auer, A. A.; Mehring, M. Evaluation of bismuth-based dispersion energy donors – synthesis, structure and theoretical study of 2-biphenylbismuth(iii) derivatives. Physical Chemistry Chemical Physics 2020, 22, 10189–10211.

Gottschalk, H. C.; Poblotzki, A.; Fatima, M.; Obenchain, D. A.; Pérez, C.; 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.; Krasowska, M.; Kröger, L. C.; Leonhard, K.; Mogren Al-Mogren, M.; Mouhib, H.; Neese, F.; Pereira, M. N.; Prakash, M.; Ulusoy, I. S.; Mata, R. A.; Suhm, M. A.; Schnell, M. The first microsolvation step for furans: New experiments and benchmarking strategies. The Journal of Chemical Physics 2020, 152, 164303.

Dai, Y.; Poidevin, C.; Ochoa-Hernández, C.; Auer, A. A.; Tüysüz, H. A Supported Bismuth Halide Perovskite Photocatalyst for Selective Aliphatic and Aromatic C–H Bond Activation. Angewandte Chemie, International Edition 2020, 59, 5788–5796.