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Control and Prediction of the Organic Solid State

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Interactions of computational tools

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Experimental Crystal Structures (CSD + Mercury, CCDC) Mechanical and optical properties (DMACRYS) Morphology (Marvin + other, Coombes system) Better specific models for other terms (CAMCASP, AJS Cambridge)

Crystal energy landscapes for model pharmaceuticals currently take 6-12 months to calculate and interpret, depending on the molecule complexity and number of low energy structures.

 

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