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ACS Award For Computers In Chemical & Pharmaceutical Research

Sponsored by Accelrys

by Elizabeth K. Wilson
February 14, 2011 | A version of this story appeared in Volume 89, Issue 7

Credit: U of Illinois, Urbana-Champaign
Credit: U of Illinois, Urbana-Champaign

It’s hard to imagine someone busier than Thom H. Dunning Jr. For starters, the eminent theoretical and computational chemist holds the Distinguished Chair for Research Excellence in Chemistry and directs the National Center for Supercomputing Applications (NCSA) and the Institute for Advanced Computing Applications & Technologies at the University of Illinois, Urbana-Champaign.

If that weren’t enough, he is leading the largest computing project ever funded by the National Science Foundation. In partnership with IBM, the Blue Waters Project is developing and deploying the world’s most powerful supercomputer for computational science and engineering research.

Although Dunning’s use of advanced computational techniques to solve a broad range of problems from combustion chemistry to chemical lasers is well-known, he is best known for his development of basis sets to solve the electronic Schrödinger equation. These sets have had a profound impact on the ability of computational chemists to make accurate predictions of molecular structure, energetics, properties, and reactivities.

Dunning “is an outstanding scientific and technical leader who continues to have a profound impact in chemistry, materials, and environmental areas,” says William A. Goddard III, who was one of Dunning’s graduate advisers in the 1970s and is currently director of the Materials & Process Simulation Center at California Institute of Technology.

With regard to NCSA’s selection as the institution to deploy and operate NSF’s first sustained petascale computing system, George C. Schatz, a chemistry professor at Northwestern University, notes that “this is a huge accomplishment for Thom, as this facility will play the dominant role in computational science in this country for the next decade.”

Dunning, 67, received a bachelor’s degree in chemistry with minors in physics and mathematics from Missouri University of Science & Technology in 1965. He then went to Caltech and received a Ph.D. in chemistry and chemical physics in 1970.

He started his career at Los Alamos National Laboratory but eventually landed at Pacific Northwest National Laboratory, where he served as an associate director and then director of the Environmental Molecular Sciences Laboratory and as a Battelle Fellow, PNNL’s highest scientific position, after that. At PNNL, he founded the Molecular Science Computing Facility. From 1999 to 2001, he was the Department of Energy’s assistant director for scientific simulation. In that position, he initiated the department’s Scientific Discovery through Advanced Computing program, the first program to focus on multidisciplinary approaches to scientific software development.

Dunning is a fellow of the American Physical Society and the American Association for the Advancement of Science. He received the E. O. Lawrence Award in Chemistry from DOE in 1997, the Federal Laboratory Consortium for Technology Transfer’s Award for Excellence in Technology Transfer in 2000, and DOE’s Distinguished Associate Award in 2001. He was named one of 2005’s People To Watch by HPCwire and was among those listed as Innovators and Influencers in 2005 by InformationWeek.

Dunning will present the award address before the Division of Computers in Chemistry.



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