Scientific Publications

Joshi, H.; Ochoa-Hernández, C.; Nürenberg, E.; Kang, L.; Wang, F. R.; Weidenthaler, C.; Schmidt, W.; Schüth, F.: Insights into the mechanochemical synthesis of Sn-β: Solid-state metal incorporation in beta zeolite. Microporous and Mesoporous Materials 309, 110566 (2020)

König, G.; Riniker, S.: On the faithfulness of molecular mechanics representations of proteins towards quantum-mechanical energy surfaces. Interface Focus 10 (6), 20190121 (2020)

Waffel, D.; Budiyanto, E.; Porske, T.; Büker, J.; Falk, T.; Fu, Q.; Schmidt, S.; Tüysüz, H.; Muhler, M.; Peng, B.: Investigation of Synergistic Effects between Co and Fe in Co_3-xFe_xO₄ Spinel Catalysts for the Liquid-Phase Oxidation of Aromatic Alcohols and Styrene. Molecular Catalysis 498 (12), 111251 (2020)

Hillenbrand, J.; Leutzsch, M.; Gordon, C. P.; Copéret, C.; Fürstner, A.: ¹⁸³W NMR Spectroscopy Guides the Search for Tungsten Alkylidyne Catalysts for Alkyne Metathesis. Angewandte Chemie International Edition 59 (48), pp. 21758 - 21768 (2020)

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 16 (11), pp. 6950 - 6967 (2020)

Barsu, N.; Leutzsch, M.; Fürstner, A.: Ruthenium-Catalyzed trans-Hydroalkynylation and trans-Chloroalkynylation of Internal Alkynes. Journal of the American Chemical Society 142 (44), pp. 18746 - 18752 (2020)

Ghafarian Shirazi, R.; Pantazis, D. A.; Neese, F.: Performance of density functional theory and orbital-optimised second-order perturbation theory methods for geometries and singlet–triplet state splittings of aryl-carbenes. Molecular Physics 118 (21-22), e1764644 (2020)

Peil, S.; Bistoni, G.; Goddard, R.; Fürstner, A.: Hydrogenative Metathesis of Enynes via Piano-Stool Ruthenium Carbene Complexes Formed by Alkyne gem-Hydrogenation. Journal of the American Chemical Society 142 (43), pp. 18541 - 18553 (2020)

Mayoral, A.; Zhang, Q.; Zhou, Y.; Chen, P.; Ma, Y.; Monji, T.; Losch, P.; Schmidt, W.; Schüth, F.; Hirao, H. et al.; Yu, J.; Terasaki, O.: Direct Atomic‐Level Imaging of Zeolites: Oxygen, Sodium in Na‐LTA and Iron in Fe‐MFI. Angewandte Chemie International Edition 59 (44), pp. 19510 - 19517 (2020)

Wakchaure, V. N.; Obradors, C.; List, B.: Chiral Brønsted Acids Catalyze Asymmetric Additions to Substrates that Are Already Protonated: Highly Enantioselective Disulfonimide-Catalyzed Hantzsch Ester Reductions of NH–Imine Hydrochloride Salts. Synlett 31 (17), pp. 1707 - 1712 (2020)

Sirohiwal, A.; Neese, F.; Pantazis, D. A.: Protein Matrix Control of Reaction Center Excitation in Photosystem II. Journal of the American Chemical Society 142 (42), pp. 18174 - 18190 (2020)

Yu, C.; Zhong, M.; Zhang, Y.; Wei, J.; Ma, W.; Zhang, W.-X.; Ye, S.; Xi, Z.: Butadienyl Diiron Complexes: Nonplanar Metalla‐Aromatics Involving σ‐Type Orbital Overlap. Angewandte Chemie International Edition 59 (43), pp. 19048 - 19053 (2020)

Lang, L.; Ravera, E.; Parigi, G.; Luchinat, C.; Neese, F.: Solution of a Puzzle: High-Level Quantum-Chemical Treatment of Pseudocontact Chemical Shifts Confirms Classic Semiempirical Theory. The Journal of Physical Chemistry Letters 11 (20), pp. 8735 - 8744 (2020)

Cheng, Q.; Chen, J.; Lin, S.; Ritter, T.: Allylic Amination of Alkenes with Iminothianthrenes to Afford Alkyl Allylamines. Journal of the American Chemical Society 142 (41), pp. 17287 - 17293 (2020)

Altun, A.; Neese, F.; Bistoni, G.: Extrapolation to the Limit of a Complete Pair Natural Orbital Space in Local Coupled-Cluster Calculations. Journal of Chemical Theory and Computation 16 (10), pp. 6142 - 6149 (2020)

Biberger, T.; Zachmann, R. J.; Fürstner, A.: Grubbs Metathesis Enabled by a Light‐Driven gem‐Hydrogenation of Internal Alkynes. Angewandte Chemie International Edition 59 (42), pp. 18423 - 18429 (2020)

Mitschke, B.; Turberg, M.; List, B.: Confinement as a Unifying Element in Selective Catalysis. Chem 6 (10), pp. 2515 - 2532 (2020)

Sirohiwal, A.; Berraud-Pache, R.; Neese, F.; Izsák, R.; Pantazis, D. A.: Accurate Computation of the Absorption Spectrum of Chlorophyll a with Pair Natural Orbital Coupled Cluster Methods. The Journal of Physical Chemistry B 124 (40), pp. 8761 - 8771 (2020)

Albert, R.; Wagner, C.; Urbanczyk, R.; Felderhoff, M.: Cycle Stability of the Effective Thermal Conductivity of Nickel‐Activated Magnesium Hydride Powder under Operating Conditions. Energy Technology 8 (10), 2000356 (2020)

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 118 (19-20), e1797916 (2020)