Lehrstuhl für Theoretische Chemie

An Automated Workflow to Discover the Structure-Stability Relations for Radiation Hard Molecular Semiconductors (2025) Bornschlegl A, Duchstein P, Wu J, Rocha-Ortiz JS, Caicedo-Reina M, Ortiz A, Insuasty B, et al. Journal article Accurate Correlation Potentials from the Self-Consistent Random Phase Approximation (2025) Trushin E, Fauser S, Mölkner A, Erhard J, Görling A Journal article Supported Catalytically Active Liquid Metal Solutions (SCALMS) for Propane Dehydrogenation–Intermetallic Phases and Liquid Alloys Studied by Pair Distribution Function Analysis and Density Functional Theory (2025) Egger F, Mölkner A, Steffen J, Taccardi N, Raman N, Zobel M, Görling A, et al. Journal article Reductive Treatment of Ga-Pt-Supported Catalytically Active Liquid Metal Solutions (SCALMS) for Propane Dehydrogenation (2025) Madubuko N, Hsieh TE, Vorlaufer N, Carl S, Steffen J, Mölkner A, Taccardi N, et al. Journal article Structure Formation in the Wetting Layer of a Carbonyl-Functionalized Ionic Liquid on Au(111): How to Control the Functional Group? (2025) Knörr L, Bühlmeyer H, Steffen J, Trzeciak S, Hauner J, Zahn D, Görling A, Libuda J Journal article Two-Step Crystal Dissolution: A Molecular Mechanism to Rationalize Empiric Models of Drug Release from API Formulations for Oral Administration (2025) Macht M, Zahn D Journal article High-precision analytical evaluation of one-electron two-center overlap integrals over Slater orbitals (2025) Ruiz MB Book chapter / Article in edited volumes Single Atom Sites in Ga-Ni Supported Catalytically Active Liquid Metal Solutions (SCALMS) for Selective Ethylene Oligomerization (2025) Soegaard A, Hsieh TE, Steffen J, Carl S, Wu M, Raed Ramzi Y, Maisel S, et al. Journal article Helically Chiral Mixed-Valence Systems Comprising N-Heterotriangulenes: Stabilization of the Cationic Species by π-Expansion (2025) Borstelmann J, Zank S, Krug M, Berger G, Fröhlich N, Glotz G, Gnannt F, et al. Journal article Complexity of CO2 Activation and Reaction on Surfaces in Relation to Heterogeneous Catalysis: A Review and Perspective (2025) Presel F, Paier J, Calaza FC, Nilius N, Sterrer M, Freund HJ Journal article