Lehrstuhl für Theoretische Chemie

High-precision analytical evaluation of one-electron two-center overlap integrals over Slater orbitals (2025) Ruiz MB Book chapter / Article in edited volumes 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 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 Mode of Metal Ligation Governs Inhibition of Carboxypeptidase A (2024) Amador Balderas JA, Beierlein F, Horn A, Volkenandt S, Völcker L, Mokhtari N, Epee Ndongue JC, Imhof P Journal article Coverage- and temperature-induced self-metalation of tetraphenyltransdibenzoporphyrin on Cu(111) (2024) Shaker M, Muth M, Steffen J, Ceccatto Dos Santos A, Jaekel S, Adhikari R, Gazetas P, et al. Journal article 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 Hydrogen diffusion on Ni(100): A combined machine-learning, ring polymer molecular dynamics, and kinetic Monte Carlo study (2024) Steffen J, Alibakhshi A Journal article Assessing Solid Catalysts with Ionic Liquid Layers (SCILL) from Molecular Dynamics Simulations: On the Role of Local Charge Polarization (2024) Trzeciak S, Zahn D Journal article Nucleation Behavior of SnS2 on Thiol Functionalized SAMs During Solution-Based Atomic Layer Deposition (2024) Götz K, Prihoda A, Shen C, Dierner M, Dallmann J, Prusch S, Zahn D, et al. Journal article Violations of the v -representability condition underlying Kohn-Sham density-functional theory (2024) Trushin E, Erhard J, Görling A Journal article