Lehrstuhl für Theoretische Chemie

Violations of the v -representability condition underlying Kohn-Sham density-functional theory (2024) Trushin E, Erhard J, Görling A Journal article Intrinsically Patterned Two-Dimensional Transition Metal Halides (2024) Xiang F, Bisht N, Da B, Mohammed M, Neiß C, Görling A, Maier S Journal article Local Charge Distribution in GaxPdy Intermetallics: Characterizing Catalyst Surfaces from Large-Scale Molecular Mechanics Simulations (2024) Wonglakhon T, Maisel S, Görling A, Zahn D Journal article Molecular Dynamics Simulation of Silicone Oil Polymerization from Combined QM/MM Modeling (2024) Puhlmann P, Zahn D Journal article Unveiling the Multielectron Acceptor Properties of π-Expanded Pyracylene: Reversible Boat to Chair Conversion (2024) Zhu Y, Borstelmann J, Bertleff O, Bergner J, Wei Z, Neiß C, Görling A, et al. Journal article Evolution of Surface Tension and Hansen Parameters of a Homologous Series of Imidazolium-Based Ionic Liquids (2024) Mayer S, Bergen A, Zhai Z, Trzeciak S, Chu J, Zahn D, Koller TM, et al. Journal article, Original article Reactivity of a model SCILL: Influence of co-adsorbed [C2C1Im][OTf] on the dehydrogenation of dimethylamine on Pt(111) (2024) Eschenbacher R, Steffen J, Farrugia K, Taccardi N, Wasserscheid P, Görling A, Libuda J Journal article Supported Catalytically Active Liquid Metal Solutions: Liquid Metal Catalysis with Ternary Alloys, Enhancing Activity in Propane Dehydrogenation (2024) Moritz M, Maisel S, Raman N, Wittkämper H, Wichmann C, Grabau M, Kahraman D, et al. Journal article The small molecule activator S3969 stimulates the epithelial sodium channel by interacting with a specific binding pocket in the channel's β-subunit (2024) Sure F, Einsiedel J, Gmeiner P, Duchstein P, Zahn D, Korbmacher C, Ilyaskin A Journal article Bromination of 2D materials (2024) Freiberger EM, Steffen J, Waleska-Wellnhofer N, Hemauer F, Schwaab V, Görling A, Steinrück HP, Papp C Journal article