Lehrstuhl für Theoretische Chemie

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 High-precision analytical evaluation of one-electron two-center overlap integrals over Slater orbitals (2025) Ruiz MB Book chapter / Article in edited volumes 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 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 Reductive Treatment of Ga-Pt-Supported Catalytically Active Liquid Metal Solutions (SCALMS) for Propane Dehydrogenation (2025) Madubuko N, Hsieh TE, Vorlaufer N, Carl S, Steffen J, Mölkner A, Taccardi N, 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 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