Lehrstuhl für Theoretische Chemie

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 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 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 Site Preferences of Copper and Cobalt Monobenzo Porphyrins in a Trans-Dibenzo Adsorption Structure on Cu(111) (2025) Shaker M, Muth M, Steffen J, Ceccatto dos Santos A, Gazetas LP, Oleszak C, de Siervo A, et al. Journal article utils4VASP: Setup and Evaluation of Electronic Structure and Machine-Learned Interatomic Potential Simulations with VASP (2025) Steffen J, Mölkner A, Bechtel MA Journal article Self-Assembled Monolayers from Triethoxysilanes: Influence of Water Content and Chemical Structure on Formation Kinetics and Morphology (2025) Mayer S, Franz E, Rossetto G, Lahn L, Steffen J, Görling A, Kasian O, et al. Journal article Solution ALD of (CH3NH3)(PbI3) Perovskite Thin Films Yields Functional Quality and Stability Superior to Classical Processing (2025) Koch V, Zeng X, Deckert A, Büttner P, Franz E, Ding F, Anderson MA, et al. Journal article