A3 Multiscale Modeling and Simulation

Improved supermolecular second order Mo̸ller-Plesset intermolecular interaction energies using time-dependent density functional response theory (2008) Heßelmann A Journal article Stacking Energies for Average B-DNA Structures from the Combined Density Functional Theory and Symmetry-Adapted Perturbation Theory Approach (2008) Fiethen A, Jansen G, Heßelmann A, Schuetz M Journal article Static and Frequency-Dependent Dipole--Dipole Polarizabilities of All Closed-Shell Atoms up to Radium: A Four-Component Relativistic DFT Study (2008) Bast R, Heßelmann A, Salek P, Helgaker T, Saue T Journal article Bestimmung kritischer Radien von Tropfen auf Oberflächen mit einem Gradienten der Benetzbarkeit (2008) Zielke P, Szymczyk JA, Delgado A Journal article p-Phenyleneethynylene molecular wires: influence of structure on photoinduced electron-transfer properties. (2008) Wielopolski M, Atienza C, Clark T, Guldi DM, Martín N Journal article, Original article Coefficient of tangential restitution for viscoelastic spheres (2008) Schwager T, Becker V, Pöschel T Journal article Coefficient of restitution for viscoelastic spheres: The effect of delayed recovery (2008) Schwager T, Pöschel T Journal article, Original article Relation between exchange-only optimized potential and Kohn-Sham methods with finite basis sets, and effect of linearly dependent products of orbital basis functions (2008) Görling A, Heßelmann A, Jones M, Levy M Journal article, Original article Comparison between optimized effective potential and Kohn-Sham methods (2008) Heßelmann A, Görling A Journal article, Original article Synthesis and photoinduced electron-transfer properties of phthalocyanine-[60]fullerene conjugates. (2008) Quintiliani M, Kahnt A, Wölfle T, Hieringer W, Vázquez P, Görling A, Guldi DM, Torres T Journal article, Original article