Lehrstuhl für Theoretische Chemie

Investigation of the Impact of High Concentration LiTFSI Electrolytes on Silicon Anodes with Reactive Force Field Simulations (2023) Cavers H, Steffen J, Gogoi N, Adelung R, Hartke B, Hansen S Journal article Geometries and vibrational frequencies with Kohn-Sham methods using σ -functionals for the correlation energy (2023) Neiß C, Fauser S, Görling A Journal article New Insights into Ring-In-Ring Complexes of [n]Cycloparaphenylenes including the [12]Carbon Nanobelt (2023) Freiberger M, Frühwald S, Minameyer M, Görling A, Drewello T Journal article Efficient Assessment of ‘Instantaneous pK’ Values from Molecular Dynamics Simulations (2023) Duchstein P, Löffler F, Zahn D Journal article Unraveling the Effect of Rh Isolation on Shallow d States of Gallium-Rhodium Alloys (2023) Hsieh TE, Maisel S, Wittkämper H, Frisch J, Steffen J, Wilks RG, Papp C, et al. Journal article Bromine Adsorption and Thermal Stability on Rh(111): A Combined XPS, LEED and DFT Study (2023) Freiberger EM, Steffen J, Waleska-Wellnhofer N, Harrer A, Hemauer F, Schwaab V, Görling A, et al. Journal article Experimental and Theoretical Structure Elucidation of the [2 : 1] Complex Ion of Carbo[n]helicene with n=6, 7 and 8 and Ag+ (2023) Oschwald J, Reger D, Frühwald S, Warmbrunn V, Görling A, Jux N, Drewello T Journal article Caracal: A Versatile Ring Polymer Molecular Dynamics Simulation Package (2023) Steffen J Journal article Tailoring the Selectivity of 1,3-Butadiene versus 1-Butene Adsorption on Pt(111) by Ultrathin Ionic Liquid Films (2023) Winter L, Trzeciak S, Fernandez C, Massicot S, Talwar T, Maier F, Zahn D, Steinrück HP Journal article Structure Formation in an Ionic Liquid Wetting Layer: A Combined STM, IRAS, DFT and MD Study of [C2C1Im][OTf] on Au(111) (2023) Bühlmeyer H, Hauner J, Eschenbacher R, Steffen J, Trzeciak S, Taccardi N, Görling A, et al. Journal article