Lehrstuhl für Theoretische Chemie

Gallium-Assisted Platinum Isolation: Formation of Multiple Pt Species in Ga-Pt Liquid Metal Catalysts (2026) Hsieh TE, Carl S, Steffen J, Mölkner A, Frisch J, Spiecker E, Görling A, et al. Journal article Uncovering gamma-stable organic semiconductors: large-scale screening and predictive modelling for radiation-hard applications (2026) Bornschlegl A, Mozer AJ, Posar JA, Wu J, Rocha-Ortiz JS, Duchstein P, Caicedo-Reina M, et al. Journal article Prenucleation Species Dictate Foreign Ion Incorporation in the Biomineral Precursor Amorphous Calcium Carbonate (2026) Zhao Q, Duchstein P, Demmert B, Dao TQN, Anjala K, Gruber E, Gröhn F, et al. Journal article Molecular Dynamics Simulation of Silicone Oil: Degradation upon Oscillatory Testing (2026) Puhlmann P, Zahn D Journal article Surface properties of Ga–Cu based liquid-metal alloys: impact of Cu dilution, topography, and alloy liquefaction (2026) Hsieh TE, Moritz M, Mölkner A, Wichmann C, Frisch J, Steffen J, Parker CJ, et al. Journal article Carbonated Fluorapatite-Gelatin-Composites: Morphogenesis and Structure of Kniep's Dumbbells (2026) Sturm EV, Carrillo-Cabrera W, Frank-Kamenetskaya OV, Zahn D, Schmahl WW, Griesshaber E, Simon P Journal article Molecular Dioxygen-Mediated Passivation of Electron Traps in n-Type Organic Charge-Transfer Complexes (2026) Gubanov K, Reva Y, Ritterhoff C, Candolfi F, Langford D, Herm M, Franz E, et al. Journal article Analyzing the response of exchange–correlation potentials of chain-like molecules to electric fields by Kohn–Sham inversion and evaluation of the response within the random phase approximation (2025) Trushin E, Mandalia R, Görling A Journal article Hexabenzocoronene–Benzimidazole Hybrid Architectures and Faraday Rotation of the First Hexabenzocoronene–Phthalocyanine (2025) Rocha Ortiz A, Suleymanov AA, Puhlmann P, Krischer D, Müller C, Zahn D, Swager TM, Hirsch A Journal article Mixed Gaussian and plane wave basis set implementation of the random phase approximation and of σ-functionals within the program package CP2K (2025) Mandalia R, Trushin E, Stein F, Kühne TD, Görling A Journal article