Crowns, cages and cavities: Insights into host-guest chemistry from experimental charge density analysis of supramolecular crystals. Supramolecular systems - molecular aggregates - underpin the design and development of materials for a vast number of potential applications, in areas as diverse as catalysis, targeted drug delivery, gas storage, chemical separation, electro-optics and nonlinear optics. They also serve as models for complex phenomena such as self-assembly and ligand-receptor bindin ....Crowns, cages and cavities: Insights into host-guest chemistry from experimental charge density analysis of supramolecular crystals. Supramolecular systems - molecular aggregates - underpin the design and development of materials for a vast number of potential applications, in areas as diverse as catalysis, targeted drug delivery, gas storage, chemical separation, electro-optics and nonlinear optics. They also serve as models for complex phenomena such as self-assembly and ligand-receptor binding. Outcomes will impact on several of the nation's articulated research priorities and, through involvement of postdoctoral fellows and postgraduate students in an international collaboration of this nature, the project contributes directly to producing graduates and researchers familiar with state-of-the-art experimental facilities, both within Australia and overseas.Read moreRead less
Voids in molecular crystals: Novel computational approaches to their characterization, physicochemical nature, and influence on bulk properties. Key to the research objectives is further development of our own innovative software and techniques, now used by hundreds of researchers worldwide for the visualization and exploration of the structure and properties of molecular crystals. Through involvement of postdoctoral fellows and PhD students in an international collaborative research program inv ....Voids in molecular crystals: Novel computational approaches to their characterization, physicochemical nature, and influence on bulk properties. Key to the research objectives is further development of our own innovative software and techniques, now used by hundreds of researchers worldwide for the visualization and exploration of the structure and properties of molecular crystals. Through involvement of postdoctoral fellows and PhD students in an international collaborative research program involving a synergy between software development and visualization, and sophisticated modelling of the detailed nature of molecular crystals, the project contributes directly to producing researchers familiar with state-of-the-art theoretical and computational techniques, and well equipped to match the needs of one of the nation's articulated research priorities.Read moreRead less