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 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 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 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 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 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