Kennedy Lectures with Mark Tuckerman NYU at 4:15pm

From drug formulations to electronics to contact insecticides to explosives, molecular crystals serve many purposes, sometimes as healers, sometimes as killers, or sometimes in more benign functions.  Yet, although we interact with these systems on practically a daily basis, it is surprising how much we do not understand about them.  Are there any general rules governing how molecules pack into three-dimensional crystal structures?  Can these structures be reliably predicted?  How many such structures exist for a given compound, how do their functional properties vary across these different structures, and do these structures interconvert from one to another?  Can we design molecular crystals to have specific desirable properties?  Can low gravity environments influence purity of crystal growth. These and many other questions surround the field and make the study of molecular crystals fascinating and compelling.   In this talk, I will explore a range of applications of molecular crystals and ongoing efforts at New York University to exploit structural diversity of crystal systems to enhance these applications, to create “smart” crystals having, for example, self-healing and shape-memory capabilities, to elucidate mathematical rules governing the arrangement of molecules in three-dimensional crystals, and to develop machine learning and molecular simulation techniques to predict crystal structures and understand mechanisms by which they interconvert.

Mark E. Tuckerman ^1,2,3,4,5

¹Department of Chemistry, New York University, New York, NY 10003 USA

²Department of Physics, New York University, New York, NY 10003 USA

³Courant Institute of Mathematical Sciences, New York University, New York, NY 10012 USA

⁴NYU-ECNU Center for Computational Chemistry at NYU Shanghai, 3663 Zhongshan Rd. N. Shanghai 200062

⁵Simons Center for Computational Physical Chemistry at New York University, New York, NY 10003