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@leeds.ac.uk Professor Andrew Bell – [email protected] Col Charles Footer - QinetiQ Project summary Topologically non-trivial structures with particle-like properties in condensed matter systems, known as
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of metadata that could be associated with structural information and will help define the standards required for crystal structure data curation necessary to deliver Materials 4.0. The project will combine data
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-on from a previous PhD studentship that successfully developed a microfluidics-based platform for the synthesis of polymer template structures, used to fabricate polymer foams with highly controlled
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theory calculations and advanced ab-initio MD methods to explore the influence of structural ordering on the anharmonicity of bulk phonon properties of these materials. When coupled with experimental data
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strength). These insights will inform an exhaustive search of the Cambridge Structural Database (CDS, 1.5M structures) for potential ligands and their performance will be evaluated with high throughput DFT
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relates to its crystal packing. Designing a spin-crossover material with bespoke properties for a specific application is a challenging problem, which hinges on the structure, dynamics and cohesive forces