Lehrstuhl für Theoretische Chemie


Types of publications

Journal article
Book chapter / Article in edited volumes
Authored book
Edited Volume
Conference contribution
Other publication type
Unpublished / Preprint

Publication year




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 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 Bromination of 2D materials (2024) Freiberger EM, Steffen J, Waleska-Wellnhofer N, Hemauer F, Schwaab V, Görling A, Steinrück HP, Papp C Journal article Basis Set Requirements of σ-Functionals for Gaussian- and Slater-Type Basis Functions and Comparison with Range-Separated Hybrid and Double Hybrid Functionals (2024) Fauser S, Förster A, Redeker L, Neiß C, Erhard J, Trushin E, Görling A Journal article Toward High-Energy-Density Fuels for Direct Liquid Organic Hydrogen Carrier Fuel Cells: Electrooxidation of 1-Cyclohexylethanol (2024) Fusek L, Briega-Martos V, Minichová M, Fromm L, Franz E, Yang J, Görling A, et al. Journal article Molecular Characterization of Mesoporous Silica (Un)loading by Gemcitabine and Ibuprofen – An Interplay of Salt-Bridges and Hydrogen Bonds (2024) Aziz A, Macht M, Becit B, Zahn D Journal article Intramolecular Triplet Diffusion Facilitates Triplet Dissociation in a Pentacene Hexamer (2024) Greißel P, Thiel D, Gotfredsen H, Chen L, Krug M, Papadopoulos I, Miskolzie M, et al. Journal article Atomic diffusion in liquid gallium and gallium-nickel alloys probed by quasielastic neutron scattering and molecular dynamic simulations (2024) Shahzad A, Yang F, Steffen J, Neiß C, Panchenko A, Götz K, Vogel C, et al. Journal article In Silico Study of Camptothecin-Based Pro-Drugs Binding to Human Carboxylesterase 2 (2024) Beierlein F, Horn A, Sticht H, Mokhir A, Imhof P Journal article Atomic Layer Deposition of HfS2 on Functionalized Self-Assembled Monolayers on Ordered Oxide Surfaces: A Model Study under UHV Conditions (2024) Fickenscher G, Steffen J, Görling A, Libuda J Journal article