Dr. Mark Tuckerman

New York University

Hosted by: Dr. Davit Potoyan

**Physical Seminar**

Abstract:

Molecular crystals, machine learning, and math:  New paradigms for predicting structure and phase behavior in solid materials

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

      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 our ongoing efforts in the community to exploit structural diversity of crystal systems to enhance these applications, to create “smart” crystals having, for example, self-healing and shape-memory capabilities.  I will then describe our recent work to elucidate simple 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.

Bio:

Mark Tuckerman obtained his B.S. in physics from the University of California at Berkeley in 1986 and his Ph.D. from Columbia University in 1993, working in the group of Bruce J. Berne. From 1993-1994, he held an IBM postdoctoral fellowship at the IBM Forschungslaboratorium in Rüschlikon, Switzerland in the computational physics group of Michele Parrinello. From 1995-1996, he held an NSF postdoctoral fellowship in Advanced Scientific Computing at the University of Pennsylvania in the group of Michael L. Klein. He is currently Professor of Chemistry, Physics, and Mathematics at New York University. His research program spans a variety of topics including development of free-energy based enhanced sampling tools for predicting the conformational equilibria of complex molecules, exploration of structure and polymorphism in molecular crystals, simulation studies of electrolyte liquids for clean energy applications, development of machine learning models for electronic structure theory and statistical mechanics applications, and path-integral methods for quantum dynamics. He has published over 200 articles that have garnered 27,000 citations. Honors and awards include the Japan Society for the Promotion of Science Fellowship, the Friedrich Wilhelm Bessel Research Award from the Alexander von Humboldt Foundation, the Camille Dreyfus Teacher-Scholar Award, an NSF CAREER Award, and the NYU Golden Dozen Teaching Excellence Award, the Andreas C. Albrecht Lectureship from Cornell University, the Kennedy Lectureship from Washington University, the Institute Lectureship from the Indian Institute of Technology, Kanpur, where he is now Distinguished Visiting Professor, election as a Fellow of the AAAS, a Dreyfus award for Machine Learning in the Chemical Sciences and Engineering. He is the Principal Investigator of the new Simons Center for Computational Physical Chemistry at New York University. In addition, he is currently Chair of the Chemistry Department at NYU. He is also the Principal Investigator of the new Simons Center for Computational Physical Chemistry at New York University, and he is currently Chair of the Chemistry Department at NYU.