Lehrstuhl für Theoretische Chemie

Self-consistent Kohn-Sham method based on the adiabatic-connection fluctuation-dissipation theorem and the exact-exchange kernel (2015) Görling A, Bleiziffer P, Krug M Journal article Exchange-correlation potentials with proper discontinuities for physically meaningful Kohn-Sham eigenvalues and band structures (2015) Görling A Journal article EMPIRE: a highly parallel semiempirical molecular orbital program: 2: periodic boundary conditions (2015) Margraf J, Hennemann M, Meyer B, Clark T Journal article Cumulene Rotaxanes: Stabilization and Study of [9]Cumulenes (2015) Franz M, Januszewski J, Wendinger D, Neiß C, Movsisyan LD, Hampel F, Anderson HL, et al. Journal article Chiral (SO)-N-(SO) Sulfoxide Pincer Complexes of Mg, Rh, and Ir: N-H Activation and Selective Sulfoxide Reduction upon Ligand Coordination (2015) Locke H, Herrera AC, Heinemann FW, Linden A, Frieß S, Schmid B, Dorta R Journal article Reversible Hydrogenation of Graphene on Ni(111)-Synthesis of ’Graphone’ (2015) Zhao W, Gebhardt J, Späth F, Gotterbarm K, Gleichweit C, Steinrück HP, Görling A, Papp C Journal article Multifunctional layered magnetic composites (2015) Siglreitmeier M, Wu B, Kollmann T, Neubauer M, Nagy G, Schwahn D, Pipich V, et al. Journal article From oligomers towards a racemic crystal: molecular simulation of DL-norleucine crystal nucleation from solution (2015) Ectors P, Duchstein P, Zahn D Journal article Two-Step Nucleation Rather than Self-Poisoning: An Unexpected Mechanism of Asymmetrical Molecular Crystal Growth (2015) Ectors P, Anwar J, Zahn D Journal article Thermodynamics and Kinetics of Prenucleation Clusters, Classical and Non-Classical Nucleation (2015) Zahn D Journal article