Lehrstuhl für Theoretische Chemie

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 Tackling time-reversibility in transition path sampling molecular dynamics simulations (2012) Zahn D Journal article Thermoanalytical Evidence of Metastable Molecular Defects in Form I of Benzamide (2012) Butterhof C, Martin T, Ectors P, Zahn D, Niemietz P, Senker J, Nather C, Breu J Journal article Mimicking the Growth of a Pathologic Biomineral: Shape Development and Structures of Calcium Oxalate Dihydrate in the Presence of Polyacrylic Acid (2012) Thomas A, Rosseeva E, Hochrein O, Carrillo-Cabrera W, Simon P, Duchstein P, Zahn D, Kniep R Journal article