This year's Henry Frank Memorial Lecture speaker is Prof. T. Daniel Crawford, Virginia Tech.

Talk Title: The Mysteries of Chirality, Solvation, and Optical Activity

Abstract: The determination of the "handedness'" of chiral compounds remains a fascinating and critical challenge in which theory and computation play a vital role.  In the effort to assign the absolute stereochemical configurations of chiral isolates, quantum chemical models have the potential to provide experimentalists with robust predictions of the requisite spectroscopic signatures, such as specific rotation, circular dichroism rotatory strengths, Raman scattering circular intensity differences, and more.  However, such properties are among the most challenging to simulate because of their delicate dependence on a variety of intrinsic and extrinsic factors.  Solvent effects, for example, not only dramatically expand the complexity of the simulation, but can sometimes even alter the sign of the chiral response.  In this lecture, I will discuss recent efforts in my group toward the goal of developing reliable theoretical predictions of chiroptical properties, including the exploration of reduced-scaling methods, a variety of implicit and explicit solvation models, and even explicitly time-dependent quantum dynamics.

Speaker Bio: Prof. T. Daniel Crawford is the University Distinguished Professor and Ethyl Chair of Chemistry at Virginia Tech, as well as the Director of the Molecular Sciences Software Institute in Blacksburg, Virginia.  He received his bachelor's degree in chemistry and mathematics in 1992 from Duke University and his Ph.D. in 1996 from the University of Georgia's Center for Computational Quantum Chemistry under the direction of Prof. Henry F.  Schaefer.  He held joint postdoctoral positions at U. Georgia and U. Texas before joining the Virginia Tech faculty in 2000.  Prof. Crawford's research focuses on the development of accurate quantum mechanical models for simulating the optical and vibrational spectra of chiral molecules.  He has given more than 230 lectures in 27 countries.  Prof. Crawford is the winner of 2010 Dirac Medal of the World Association of Theoretical and Computational Chemists, winner of the 2023 Cottrell STAR Award from the Research Corporation for Science Advancement, and an elected member of the International Academy of Quantum Molecular Science and the World Association of Theoretical and Computational Chemists.  He is a Fellow of the American Chemical Society and the Deputy Editor of the Journal of Physical Chemistry A.

See more of Dr. Crawford's research on his lab website: https://crawford.chem.vt.edu/