Lehrstuhl für Theoretische Chemie

Highly precise values for the energy ratios underlying the Lieb-Oxford bound and the convexity conjecture for the adiabatic connection (2025) Fauser S, Trushin E, Görling A Journal article 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 Single Atom Sites in Ga-Ni Supported Catalytically Active Liquid Metal Solutions (SCALMS) for Selective Ethylene Oligomerization (2025) Soegaard A, Hsieh TE, Steffen J, Carl S, Wu M, Raed Ramzi Y, Maisel S, et al. 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