Lehrstuhl für Theoretische Chemie

On the pK of crystal surfaces: molecular modeling of crystallite protonation, local reorganization, and solute dissociation (2025) Duchstein P, Macht M, Zahn D Journal article The Influence of Ionic Liquid Modification on the Restructuring of Trimetallic PtNiMo/C Catalysts During Conditioning (2025) Danisman B, Yang J, Zhang GR, Brummel O, Kovács MM, Dworschak D, Steffen J, et al. Journal article Effects of isotope and chemical incoherence on self-diffusion of atoms in liquid alloys of gallium with isotopes of nickel: Experiments based on quasielastic neutron scattering versus molecular dynamics simulations (2025) Goychuk I, Panchenko A, Shahzad A, Fauser S, Neiß C, Götz K, Vogel C, et al. Journal article 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