Estimating chemical equilibrium constants, reaction rates, and branching ratios using computational chemistry requires methods for locating stationary points on potential energy surfaces. I will review our recent work on developing computational methods for determining chemical reaction pathways and refining the structures of reactants, products, transition-states, and stable intermediates. Much of our work exploits the realization that, in elementary chemical reactions, only a few chemical bonds are broken and formed. By focusing our attention on these key coordinates and approximating the remainder of the molecule as a bath, we can efficiently and reliably characterize key points on chemical reaction pathways. These methods are useful for reactions in any context, and I will show examples from environmental chemistry, materials science, and chemical biology.
Dr. Paul W. Ayers is a Professor of Chemistry and Chemical Biology at McMaster University. He earned a B.S. in mathematics, chemistry, and physics (triple major) from Lipscomb University, a Ph.D. in theoretical chemistry from the University of North Carolina at Chapel Hill (advisor: Robert G. Parr), and was a National Institutes of Health Postdoctoral Fellow at Duke University (advisor: WeitaoYang). In 2002, he joined McMaster University as the Canada Research Chair in Theoretical Chemistry and Chemical Biology (2002-2012). He received the 2002 Wiley International Journal of Quantum Chemistry award, the Premier’s Research Excellence Award (2004), an Alfred P. Sloan Fellowship (2008-2010), the 2011 Keith LaidlerAward, the 2012 Dirac Medal of WATOC, the 2012 Annual Medal of IAQMS, and a E. W. R. SteacieMemorial Fellowship from the government of Canada (2013-2015). His current research focuses on developing new mathematical and computational methods for describing a broad range of chemical phenomena, from fundamental aspects of chemical bonding to practical approaches to drug binding affinities. He strives to understand the fundamental quantum-mechanical nature of electrons in molecules and materials, then use this understanding to design molecules and materials with useful properties.