CORDIS Project
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This project focuses on improving the design of organic molecular materials through advanced computational methods for crystal structure prediction. By understanding molecular arrangements, it aims to create new materials with enhanced properties for various applications.
The goal of crystal engineering is the design of functional crystalline materials in which the arrangement of basic structural building blocks imparts desired properties.
The engineering of organic molecular crystals has, to date, relied largely on empirical rules governing the intermolecular association of functional groups in the solid state.
However, many materials properties depend intricately on the complete crystal structure, i.e. the unit cell, space group and atomic positions, which cann…
UNIVERSITY OF SOUTHAMPTON
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