A3 Multiscale Modeling and Simulation

Density-functional theory with orbital- dependent functionals: Exact-exchange Kohn-Sham and density-functional response methods (2010) Görling A, Ipatov A, Götz A, Heßelmann A Journal article, Original article Toward ionic-liquid-based model catalysis: Growth, orientation, conformation, and interaction mechanism of the [Tf2N]- anion in [BMIM][Tf2N] thin films on a well-ordered alumina surface (2010) Sobota M, Nikiforidis I, Hieringer W, Paape N, Happel M, Steinrück HP, Görling A, et al. Journal article Methane activation by platinum: Critical role of edge and corner sites of metal nanoparticles (2010) Vines F, Lykhach Y, Staudt T, Lorenz MPA, Papp C, Steinrück HP, Libuda J, et al. Journal article, Original article Coupling multibody dynamics and computational fluid dynamics on 8192 processor cores (2010) Götz J, Iglberger K, Feichtinger C, Donath S, Rüde U Journal article Large-scale rigid body simulations (2010) Iglberger K, Rüde U Journal article On elastic bodies with thin rigid inclusions and cracks (2010) Khludnev AM, Leugering G Journal article Shape sensitivity analysis of a quasi-electrostatic piezoelectric system in multilayered media (2010) Leugering G, Novotny AA, Perla Menzala G, Sokolowski J Journal article On an inverse problem for tree-like networks of elastic strings (2010) Avdonin S, Leugering G, Mikhaylov V Journal article AM1* parameters for manganese and iron (2010) Kayi H, Clark T Journal article AM1* parameters for cobalt and nickel (2010) Kayi H, Clark T Journal article