Prof. Dr. Dirk Zahn

Professur für Theoretische Chemie

Efficient treatment of long-range electrostatics in charge equilibration approaches (2025) Savvidi K, Ahrens-Iwers L, Colombi Ciacchi L, Zahn D, Müser MH, Meißner RH Journal article On the pK of crystal surfaces: molecular modeling of crystallite protonation, local reorganization, and solute dissociation (2025) Duchstein P, Macht M, Zahn D Journal article An Automated Workflow to Discover the Structure-Stability Relations for Radiation Hard Molecular Semiconductors (2025) Bornschlegl A, Duchstein P, Wu J, Rocha-Ortiz JS, Caicedo-Reina M, Ortiz A, Insuasty B, et al. 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 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 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 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 Local Charge Distribution in GaxPdy Intermetallics: Characterizing Catalyst Surfaces from Large-Scale Molecular Mechanics Simulations (2024) Wonglakhon T, Maisel S, Görling A, Zahn D Journal article Molecular Dynamics Simulation of Silicone Oil Polymerization from Combined QM/MM Modeling (2024) Puhlmann P, Zahn D Journal article