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)

Bähr, A.; Diedenhoven, J.; Tüysüz, H.: Cl₂ Adsorption and Desorption over Ordered Mesoporous Carbon Materials as an Indicator for Catalytic Phosgene Formation. Chemie-Ingenieur-Technik 92 (10), pp. 1508 - 1513 (2020)

Ghosh, S.; Dutta, A. K.; de Souza, B.; Berraud-Pache, R.; Izsák, R.: A new density for transition properties within the similarity transformed equation of motion approach. Molecular Physics 118 (19-20), e1818858 (2020)

Grünert, A.; Schmidt, W.; Schüth, F.: Carbon Supported Phosphoric Acid Catalysts for Gas-Phase Synthesis of Diesel Additives. Catalysis Letters 150 (10), pp. 2951 - 2958 (2020)

Kozma, B.; Berraud-Pache, R.; Tajti, A.; Szalay, P. G.: Potential energy surfaces of charge transfer states. Molecular Physics 118 (19-20), e1776903 (2020)

Schmidt, W.; Amenitsch, H.: High Dynamics of Vapor Adsorption in Ordered Mesoporous Carbon CMK-5: A Small Angle X-ray Scattering Study. The Journal of Physical Chemistry C 124 (39), pp. 21418 - 21425 (2020)

Zhang, Z.; Klussmann, M.; List, B.: Kinetic Study of Disulfonimide-Catalyzed Cyanosilylation of Aldehydes by Using a Method of Progress Rates. Synlett 31 (16), pp. 1593 - 1597 (2020)

Budiyanto, E.; Yu, M.; Chen, M.; DeBeer, S.; Rüdiger, O.; Tüysüz, H.: Tailoring Morphology and Electronic Structure of Cobalt Iron Oxide Nanowires for Electrochemical Oxygen Evolution Reaction. ACS Applied Energy Materials 3 (9), pp. 8583 - 8594 (2020)

Nattmann, L.; Cornella, J.: Ni(^4-tBustb)₃: A Robust 16-Electron Ni(0) Olefin Complex for Catalysis. Organometallics 39 (18), pp. 3295 - 3300 (2020)

Hillenbrand, J.; van Gastel, M.; Bill, E.; Neese, F.; Fürstner, A.: Isolation of a Homoleptic Non-Oxo Mo(V) Alkoxide Complex: Synthesis, Structure and Electronic Properties of Penta-tert-Butoxymolybdenum. Journal of the American Chemical Society 142 (38), pp. 16392 - 16402 (2020)

Sanakis, Y.; Krzystek, J.; Maganas, D.; Grigoropoulos, A.; Ferentinos, E.; Kostakis, M. G.; Petroulea, V.; Pissas, M.; Thirunavukkuarasu, K.; Wernsdorfer, W. et al.; Neese, F.; Kyritsis, P.: Magnetic Properties and Electronic Structure of the S = 2 Complex [Mn^III{(OPPh₂)₂N}₃] Showing Field-Induced Slow Magnetization Relaxation. Inorganic Chemistry 59 (18), pp. 13281 - 13294 (2020)

Weller, J. M.; Chan, C. K.: Pyrochlore nanocrystals as versatile quasi-single-source precursors to lithium conducting garnets. Journal of Materials Chemistry A 8 (34), pp. 17405 - 17410 (2020)

Yu, M.; Moon, G.-H.; Castillo, R. G.; DeBeer, S.; Weidenthaler, C.; Tüysüz, H.: Dual Role of Silver Moieties Coupled with Ordered Mesoporous Cobalt Oxide towards Electrocatalytic Oxygen Evolution Reaction. Angewandte Chemie International Edition 59 (38), pp. 16544 - 16552 (2020)

Bodach, A.; Bamford, K. L.; Longobardi, L. E.; Felderhoff, M.; Stephan, D. W.: Group 13-derived radicals from α-diimines via hydro- and carboalumination reactions. Dalton Transactions 49 (33), pp. 11689 - 11696 (2020)

Kumar, A.; Neese, F.; Valeev, E. F.: Explicitly correlated coupled cluster method for accurate treatment of open-shell molecules with hundreds of atoms. The Journal of Chemical Physics 153 (9), 094105 (2020)