Computational Sciences Seminar/Lecture Series

Computational Quantum Chemistry for Large Molecules

Michael Hall

Davidson Chair in Science, Professor, Department of Chemistry, Texas A&M University

Student Computing Center (SCC): 4.210F
December 12, 2016: 2:30 - 03:30 pm


      Chemistry is the science of making and breaking chemical bonds. Although the concept of chemical bonding has been around since the 12th century, it has only been in the last century that modern discoveries in physics and chemistry have led to our current understanding of chemical bonding. Following a historical introduction this lecture will focus on the details of the chemical bond in a few simple examples and then explore the development of modern computational chemistry.

Spearker's Bio

      Professor Hall was born and raised in Pennsylvania and obtained his B. S. degree in Chemistry from Juniata College. Following his Ph. D. work with Richard Fenske at the University of Wisconsin, Madison, he was awarded an AEI postdoctoral fellowship in theoretical chemistry at the University of Manchester, England, where he studied with Ian Hillier. Professor Hall’s career at Texas A&M University began in 1975 when he accepted an appointment as Assistant Professor of Chemistry. He was promoted to Associate Professor in 1980 and Professor in 1983. He served as Head of the Department from 1986 to 1994, and he currently directs the Laboratory of Molecular Simulation and serves as Executive Associate Dean in the College of Science. In 2004 he was named Davidson Professor of Science.

      His research interests are primarily directed toward understanding chemical structures and reactions through state-of-the-art quantum calculations. Applications to transition-metal polyhydrides, transition-metal activation of carbon-hydrogen and carbon-carbon bonds, and biocatalysis by metalloenzymes are among his current interests. He has served on the editorial advisory board of the Organometallics and Theoretical Chemistry Accounts. He currently served on the Advisory Board of the Center for Molecular Electrocatalysis an EFRC center at Pacific Northwest National Laboratory.