Spring 2019

Understanding Molecular and Hybrid Crystals from First Principles

Leeor Kronik
Thursday, January 17, 2019 - 2:30pm

Molecular crystals are crystalline solids composed of molecules bound together by relatively weak intermolecular interactions, typically consisting of van der Waals interactions and/or hydrogen bonds. Hybrid crystals combine molecular units and covalent/ionic networks.

Both classes of crystals play an important role in many areas of science and engineering, ranging from biology and medicine to mechanics and electronics. Therefore, much effort has been dedicated to understanding their structure and properties.

Predicting the behavior of such materials from first