Lehrstuhl für Theoretische Chemie

Helically Chiral Mixed-Valence Systems Comprising N-Heterotriangulenes: Stabilization of the Cationic Species by π-Expansion (2025) Borstelmann J, Zank S, Krug M, Berger G, Fröhlich N, Glotz G, Gnannt F, et al. Journal article Complexity of CO2 Activation and Reaction on Surfaces in Relation to Heterogeneous Catalysis: A Review and Perspective (2025) Presel F, Paier J, Calaza FC, Nilius N, Sterrer M, Freund HJ Journal article Improving Exchange-Correlation Potentials of Standard Density Functionals with the Optimized-Effective-Potential Method for Higher Accuracy of Excitation Energies (2025) Trushin E, Görling A Journal article Stepwise reduction of an asymmetric π-expanded pyracylene towards the crystalline radical trianion (2025) Zhu Y, Borstelmann J, Neiß C, Wei Z, Görling A, Kivala M, Petrukhina MA Journal article New fluorogenic triacylglycerols as sensors for dynamic measurement of lipid oxidation (2025) Handke M, Beierlein F, Imhof P, Schiedel M, Hammann S 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