Lehrstuhl für Theoretische Chemie

Reversible chirality inversion of an AuAgx-cysteine coordination polymer by pH change (2024) Ni B, Vivod D, Avaro J, Qi H, Zahn D, Wang X, Cölfen H Journal article Assessing Solid Catalysts with Ionic Liquid Layers (SCILL) from Molecular Dynamics Simulations: On the Role of Local Charge Polarization (2024) Trzeciak S, Zahn D Journal article Nucleation Behavior of SnS2 on Thiol Functionalized SAMs During Solution-Based Atomic Layer Deposition (2024) Götz K, Prihoda A, Shen C, Dierner M, Dallmann J, Prusch S, Zahn D, et al. Journal article 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