Toward Building a Crystal Structure Prediction Framework

1. To develop application strategies of DFTconcepts in describing the locality of intermolecular interactions. Our objective here is to characterize how a molecule builds its intermolecular interactions without resorting to explicit molecular packing structures. Hence, we will conduct electronic calculations of both crystal and molecular structures, verify the linkage between their electronic structures, and seek the predicting capability by molecule's OFTdescriptors. 2. To comprehend the mutual connections between a molecule's conformational space and its intermolecular interaction. Our objective is to learn the importance of how the conformation may affect the intermolecular interaction in crystal packing. The knowledge will complement the OFTstudy in Aim #1 to further verify the development of OFTconcepts and build up the general understanding of the role of molecule itself in forming crystal structures. 3. To study the impact of growth conditions on molecular aggregations in pre-nucleation and nucleation stages. Because of the mutual influence between a molecule's conformation and its intermolecular interactions, the objective is to elucidate how the interplay is affected or regulated by growth conditions, such as supersaturation and/or type of solvent. As such, we will conduct crystal growth and examine how a growth condition affects crystal structure. The studies will further uncover the kinetic influence on the molecule-crystal linkage.