Mark Tuckerman Colloquium: “Molecular Simulation and Machine Learning as Routes to Exploring Structure and Phase Behavior in Atomic and Molecular Crystals”
Towne 337 PA, United StatesAbstract: Organic molecular crystals frequently exist in multiple forms known as polymorphs. Structural differences between crystal polymorphs can affect desired properties, such as bioavailability of active pharmaceutical formulations, lethality of pesticides, or electrical conductivity of organic semiconductors. Crystallization conditions can influence polymorph selection, making an experimentally driven hunt for polymorphs difficult. Such efforts are further […]