Chemistry Commons^™

Application Of Crystal Engineering In Multicomponent Pharmaceutical Crystals: A Study Of Theory And Practice, Soroush Ahmadi Nasrabadi

Electronic Thesis and Dissertation Repository

Multicomponent crystallization, a prominent strategy in crystal engineering, offers the ability to modify the physicochemical properties of crystals by introducing a secondary component to their lattice structure. Such multicomponent crystals have found widespread application in the pharmaceutical industry. This thesis explores the experimental screening, characterization, application, and theoretical prediction of multicomponent crystals of Active Pharmaceutical Ingredients (APIs).

The first case study investigates a new solvate of Dasatinib which exhibits high instability at room temperature and transforms into a different polymorph upon desolvation. The crystal structure of this compound is obtained, revealing insights into its transient nature and the potential application …

Developing And Deploying Data-Driven Tools For Accelerated Design Of Organic Semiconductors, Vinayak Bhat

Theses and Dissertations--Chemistry

Organic semiconductors have gained widespread attention due to their potential applications in flexible, low-cost, lightweight electronics, energy storage and generation technologies, and sensing applications. However, developing new organic semiconductors with improved performance remains a significant challenge due to the vast chemical space of possible molecular and materials structures. Furthermore, the high cost and time-consuming nature of experimental synthesis and characterization hinder the rapid discovery of new materials. To overcome these challenges, this dissertation presents a data-driven approach to organic semiconductor discovery. The primary focus of this work is the development of data-driven tools, namely machine learning models, to predict critical …