LLE ChemEng Presents: Understanding Molecular Crystals from First Principles

Understanding Molecular Crystals from First Principles with Leeor Kronik from the Weizmann Institute of Science.

The lecture will take place on Wednesday, October 19 from 12-1PM (Eastern Time) on Zoom and will be recorded.

ChemE community, the talk link and passcode will be sent through email.

External members are required to register at https://tinyurl.com/LLE19oct22 to receive the Zoom details. External registration closes at 9am on Monday, October 17.

Should you have any questions, please email Jennifer Hsu at jennifer.hsu@utoronto.ca.

ABSTRACT

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

Molecular crystals often feature significant collective effects, i.e., phenomena that the individual units comprising the crystal do not exhibit, but arise through their interaction. Such effects lie beyond the reach of textbook explanations. They therefore require a first principles approach, which relies on nothing but the constituent atomic species and the laws of quantum mechanics.

In this talk, I will demonstrate how first principles calculations are used to explain and even predict collective effects in molecular crystals. Specifically, I will focus on: (1) Unusual structure-function relations in biogenic molecular crystals; (2) Reactivity and stability trends in phthalocyanines (Pc) and subPc molecular crystals; (3) Surprising mechanical properties of amino-acid based bio-inspired molecular crystals; (4) Unexpected magnetic and spintronic behavior in metal-organic crystals. Throughout, I will emphasize insights gained from a successful dialogue between theory and experiment, as well as remaining theoretical challenges.

BIO

Leeor Kronik holds the Katzman Professorial Chair and directs the Beck Center for Advanced and Intelligent Materials at the Weizmann Institute of Science, Israel. He obtained his Ph.D. at Tel Aviv University and was a Rothschild and Fulbright post-doctoral fellow at the University of Minnesota. His research interests are in developing density functional theory, with a current emphasis on advanced functionals for electron and optical spectroscopy; And in using density functional theory to understand and predict materials properties, with a current emphasis on organic and hybrid organic–inorganic solids and structures. He is a Fellow of the American Physical Society, and has recently received the Excellence in Research Award of the Israel Vacuum Society (2018), the Kimmel Award for Innovative Investigation (2021), and the Outstanding Scientist Award of the Israel Chemical Society (2021).