Lehrstuhl für Theoretische Chemie

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 Intrinsically Patterned Two-Dimensional Transition Metal Halides (2024) Xiang F, Bisht N, Da B, Mohammed M, Neiß C, Görling A, Maier S 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 Unveiling the Multielectron Acceptor Properties of π-Expanded Pyracylene: Reversible Boat to Chair Conversion (2024) Zhu Y, Borstelmann J, Bertleff O, Bergner J, Wei Z, Neiß C, Görling A, et al. Journal article