Lehrstuhl für Theoretische Chemie

Supramolecular complexation of C60 and C70 by helical nanographene incorporating N-heterotriangulene and hexabenzocoronene subunits (2025) Kinzelmann M, Fröhlich N, Gnannt F, Borstelmann J, Frühwald S, Oleszak C, Jux N, et al. Journal article Kohn-Sham inversion for open-shell systems (2025) Erhard J, Trushin E, Görling A 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 Accurate Correlation Potentials from the Self-Consistent Random Phase Approximation (2025) Trushin E, Fauser S, Mölkner A, Erhard J, Görling A Journal article 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 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