Lehrstuhl für Theoretische Chemie

Influence of the exchange-correlation potential in methods based on time-dependent density-functional theory (2013) Bleiziffer P, Heßelmann A, Umrigar CJ, Görling A Journal article, Original article Uranium(III) complexes with bulky aryloxide ligands featuring metal-arene interactions and their reactivity toward nitrous oxide (2013) Franke S, Tran BL, Heinemann FW, Hieringer W, Mindiola DJ, Meyer K Journal article, Original article Supramolecular assembly of multicomponent photoactive systems via cooperatively coupled equilibria (2013) Garcia-Iglesias M, Peuntinger K, Kahnt A, Krausmann J, Vazquez P, Gonzalez-Rodriguez D, Guldi DM, Torres T Journal article, Original article Directional noncovalent interactions: Repulsion and dispersion (2013) Elkerdawy A, Murray JS, Politzer P, Bleiziffer P, Heßelmann A, Görling A, Clark T Journal article, Original article Gold intercalation of boron-doped graphene on Ni(111): XPS and DFT study (2013) Zhao W, Gebhardt J, Gotterbarm K, Höfert O, Gleichweit C, Papp C, Görling A, Steinrück HP Journal article Growth and electronic structure of boron-doped graphene (2013) Gebhardt J, Koch R, Zhao W, Höfert O, Gotterbarm K, Mammadov S, Papp C, et al. Journal article The Dalton quantum chemistry program system (2013) Aidas K, Angeli C, Bak KL, Bakken V, Bast R, Boman L, Christiansen O, et al. Journal article, Original article Mechanisms of the water-gas shift reaction catalyzed by ruthenium pentacarbonyl: A density functional theory study (2013) Schulz H, Görling A, Hieringer W Journal article, Original article Dehydrogenation mechanism of liquid organic hydrogen carriers: Dodecahydro-N-ethylcarbazole on Pd(111) (2013) Amende M, Schernich S, Sobota M, Nikiforidis I, Hieringer W, Assenbaum D, Gleichweit C, et al. Journal article, Original article Improving the Charge Transport in Self-Assembled Monolayer Field-Effect Transistors: From Theory to Devices (2013) Jäger C, Schmaltz T, Novak M, Khassanov A, Vorobiev A, Hennemann M, Krause A, et al. Journal article, Original article