2023 Weston and Sheila Borden Endowed Lecture in Theoretical Chemistry
Channel: UW Chemistry
Date: 2023-02-23

"Discovering Chemistry and Photochemistry From First Principles Molecular Dynamics"
Professor Todd Martínez – Department of Chemistry and The PULSE Institute, Stanford University
Host: Anne McCoy

Novel computational architectures and methodologies are revolutionizing diverse areas ranging from video gaming to advertising and espionage. In this talk, I will discuss how these tools and ideas can be exploited in the context of theoretical and computational chemistry. I will discuss how insights gleaned from recommendation systems (such as those used by Netflix and Amazon) can lead to reduced scaling methods for electronic structure1 (solving the electronic Schrodinger equation to describe molecules) and how the algorithms in electronic structure can be adapted for commodity stream processing architectures such as graphical processing units.2 I will show how these advances can be harnessed to progress from traditional “hypothesis-driven” methods for using electronic structure and first principles molecular dynamics to a “discovery-driven” mode where the computer is tasked with discovering chemical reaction networks.3 Finally, I will show how these can be combined with force-feedback (haptic) input devices and three-dimensional visualization to create molecular model kits that carry complete information about the underlying electrons. This interactive first principles molecular dynamics method (molecular computer-aided design or mCAD) opens the door to novel ways of teaching chemistry and may also be of use in applied chemical research.4

1 C. Song and T. J. Martínez, J. Chem. Phys. 146, 034104 (2017)
2 F. Liu, N. Luehr, H. J. Kulik, and T. J. Martínez, J. Chem. Theo. Comp. 11, 3131 (2015)
3 L.-P. Wang, A. Titov, R. McGibbon, F. Liu, V. S. Pande and T. J. Martínez, Nature Chem. 6, 1044-1048 (2014)
4 N. Luehr, A. G. B. Jin and T. J. Martínez, J. Chem. Theo. Comp. 11, 4536 (2015)

This lecture is supported by the Weston and Sheila Borden Endowed Fund in Chemistry, established by the Bordens in 2015. Weston T. Borden served on the University of Washington chemistry faculty for 31 years. His research involved the use of molecular orbital (MO) theory and MO-based calculations to understand and predict the structures and reactions of organic and organometallic molecules. Sheila Borden received her B.Sc. and Ph.D. degrees in chemistry from the University of Newcastle upon Tyne. After a year at the University of Oslo, she joined the staff of the Royal Society of Chemistry, where she eventually became managing editor of the RSC's organic chemistry journals. In 2004, she moved to the University of North Texas to lead the JACS Editorial Office.