A3 Multiscale Modeling and Simulation

Surface Reaction of CO on Carbide-Modified Mo(110) (2017) Gleichweit C, Neiß C, Maisel S, Bauer U, Späth F, Höfert O, Görling A, et al. Journal article Detailed Investigation of the Mechanism of Rh-Diphosphite Supported Ionic Liquid Phase (SILP)-Catalyzed 1-Butene Hydroformylation in the Gas Phase via Combined Kinetic and Density Functional Theory (DFT) Modeling Studies (2017) Walter S, Spohr H, Franke R, Hieringer W, Wasserscheid P, Haumann M Journal article Radial Growth in 2D Revisited: The Effect of Finite Density, Binding Affinity, Reaction Rates, and Diffusion (2017) Bihr T, Sadafi FZ, Smith AS, Klupp Taylor R, Seifert U Journal article, Original article Energy decay in a granular gas collapse (2017) Almazan Torres L, Serero D, Salueña C, Pöschel T Journal article, Original article Experimental and Theoretical Assessment of Ni-Based Binary Compounds for the Hydrogen Evolution Reaction (2017) Ledendecker M, Schlott H, Antonietti M, Meyer B, Shalom M Journal article Fundamental theoretical and practical investigations of the polymorph formation of small amphiphilic molecules, their co-crystals and salts (2017) Martin T, Niemietz P, Greim D, Ectors P, Senker J, Zahn D, Breu J Journal article Elucidating water dynamics in MgCl2 hydrates from molecular dynamics simulation (2017) Huinink HP, Zahn D Journal article Harmonic distortions enhance circular dichroism of dielectric single gyroids (2017) Hielscher J, Pouya C, Vukusic P, Schroeder-Turk GE Journal article Analyzing X-ray tomographies of granular packings (2017) Weis S, Schröter M Journal article Bounds on size-dependent behavior of composites (2017) Saeb S, Steinmann P, Javili A Journal article