Lehrstuhl für Theoretische Chemie

Molecular simulation of size-dependent crystal stability and water solubility of carbamazepine polymorphs: Guides to tailor drug formulation (2025) Macht M, Zahn D Journal article Morphological and Electronic Control of Interfacial Charge Transfer in 2D Transition Metal Dichalcogenide Hybrids (2025) Mack E, Cadranel A, Guldi DM, Harrer E, Zhou X, Wu M, Lourenço LM, et al. Journal article Assessing the Dynamics of Hemithioindigo-Based Photoswitches Using Multistate Molecular Mechanics (2025) Harrer E, Müller C, Dube H, Zahn D Journal article Coverage- and Temperature-Dependent Rates of Metalation, Ring Fusion, and Polymerization of Benzoporphyrins on Cu(111) (2025) Muth M, Shaker M, Steffen J, Wolfram A, Steinbach S, Gazetas LP, Jux N, et al. Journal article Trushin et al. Reply (2025) Trushin E, Fauser S, Mölkner A, Erhard J, Görling A Journal article Experimental and computational study of ecofriendly synthesis of silver nanoparticles from natural extracts: Self-controlled nucleation and growth, and colorimetric detection of heavy metal ions (2025) Wonglakhon T, Jommala N, Laksee S, Nuengmatcha P, Ninwong B, Zahn D, Thepchuay Y Journal article Using Steric Repulsion to Reduce the Coordination of Metal Centers in Adsorbed Transdibenzoporphyrins (2025) Steffen J, Shaker M, Muth M, Steinbach S, Gazetas P, Oleszak C, Jux N, et al. Journal article From Triplet to Twist: The Photochemical E/Z‐Isomerization Pathway of the Near‐Infrared Photoswitch peri‐Anthracenethioindigo (2025) Hartinger M, Herm M, Schüßlbauer C, Köttner L, Guldi DM, Dube H, Müller C Journal article Hydrogen diffusion in the confinement between graphene and Ni(111): Full-dimensional simulation of nuclear quantum effects (2025) Steffen J Journal article MRGPRX2 ligandome: Molecular simulations reveal three categories of ligand-receptor interactions (2025) Maier P, Macht M, Beck S, Kolkhir P, Babina M, Kremer A, Zahn D, Wolf K Journal article