Molecular Associations Determined from Free Energy Calculations -- Molecular Modelling for Systems Containing Transition Metal Centres -- Magnetic Anisotropy in Cyanide Complexes of First Row Transition Metal Ions -- Structure and Function: Insights into Bioinorganic Systems from Molecular Mechanics Calculations -- Artificial Photosynthetic Reaction Center -- Multifrequency EPR Spectroscopy: A Toolkit for the Characterization of Mono- and Di-nuclear Metal Ion Centers in Complex Biological Systems -- On Stacking -- Structurally Complex Intermetallic Thermoelectrics – Examples from Modulated Rock-Salt structures and the System Zn-Sb -- Solid State Transformations in Crystalline Salts -- Influence of Size and Shape on Inclusion Properties of Transition Metal-Based Wheel-and-Axle Diols.

The thermodynamic properties, reactivities and electronic properties of molecular compounds and materials depend on structure. Therefore, an important basis for progress is to fully appreciate and fundamentally understand the intimate relation between structure and function. Structure and Function describes various fundamental aspects of structures, dynamics and physics of molecules and materials. The approaches, data and models discussed include new theoretical developments, computational studies and experimental work from molecular chemistry to biology and materials science.