Quantitative structure-property relations for molecular crystals

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Most of the known molecular compounds exist in crystalline form, and their stability and properties depend upon the structure and interactions in crystals. This project aims to develop methods in the field of quantum crystallography to accurately estimate the electronic properties of molecular crystals, their stability, and associated energetics. The outcomes will be directly applicable in the design of new solid-state forms of pharmaceutical drugs with enhanced solubility and efficacy and hence reduced drug dosage. Understanding the electronic properties in molecular semiconductor crystals, and the strategies to tune and control these properties will contribute to future generation electronic device material manufacturing.