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Vol. 50, No. 21        October 23, 1998
[Sandia National Laboratories]

Albuquerque, New Mexico 87185-0165    ||   Livermore, California 94550-0969
Tonopah, Nevada; Nevada Test Site; Amarillo, Texas

Nobel connections: Sandia has ties to two 1998 Nobel laureates in physics and chemistry

Chemistry: Pople trained, worked with Sandian Steve Binkley

By Nancy Garcia

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Steve Binkley, Manager of Computational Reactive Processes Dept. 8345, has been watching the Nobel Prize announcements ever since his chemical physics thesis advisor John Pople told him a few years ago that he'd been nominated for the award.

Last Tuesday, Steve learned that Pople was sharing this year's Nobel Prize in chemistry with Walter Kohn for separate but related contributions to theoretical methods to calculate chemical behavior. Pople, a professor of chemistry at Northwestern University, has led work for nearly three decades to develop what has become the most widely used collection of quantum chemistry codes in the world. Steve developed an interest in theoretical chemistry as an undergraduate and decided to study under Pople -- whom he considered one of the top researchers in this field in the country at the time -- before beginning his doctorate work at Carnegie Mellon in 1972, where he received his doctorate in 1975. He remained in the chemistry department with Pople as a member of the research faculty until joining Sandia's physics group in Livermore in 1980. Even at Sandia, Steve continued to contribute to the ground-breaking effort until he was promoted to manager of combustion sciences at the Combustion Research Facility in 1986.

Colleagues were skeptical When in 1968 Pople began developing the Gaussian codes to predict any imaginable chemical reaction from the basic atomistic behavior of molecules, colleagues were skeptical, Steve says. "Nobody had any confidence these techniques could be used to solve real problems." However, Pople envisioned standardizing methods and packaging codes so that all chemists could use them easily to solve problems, expanding their utility beyond a few theoretical chemists with special expertise.

The year Steve arrived at Carnegie Mellon with an undergraduate degree from Pennsylvania's Elizabethtown College, the first code developed by a predecessor in Pople's group was released. The year was 1972, but the code was known as Gaussian 70. For 14 years, Steve contributed to upgrades, which were released every couple of years. By 1980, Pople was preparing to retire from Carnegie Mellon. Steve says he took the lead in developing the code from 1980 to 1986, and was listed as a major contributor until 1988.

Gaussian 1998, just released, incorporates the electron density functional theory for which Kohn shares this year's Nobel Prize in chemistry with Pople. Kohn is a physics professor at the University of California, Santa Barbara.

Steve credits Pople, who was formally trained as a mathematician, with having the foresight to see that advances in computer performance and developments in mathematics and computer algorithms would all come together in a way that would yield breakthroughs over 25 years in chemical theory. In announcing the award, the Nobel Prize committee noted, "Pople has been the master builder, who has made it possible for chemists to use quantum chemical methods as day-to-day laboratory tools along with their experimental equipment."

Steve says he gravitated to theoretical chemistry for a few reasons: "I liked big computers, I liked big codes, and I liked to work with experimental groups [to verify models]. It's a thrill to see you've got it right. I got totally hooked; chemistry is at the heart of just about everything."

He and Pople alternated between periods of working together around the clock, or keeping standing meetings on campus at 10 a.m. on Saturdays to stay in touch. Their interests meshed well, Steve said, and he was Pople's only graduate student for a long while, in addition to a number of postdoctoral fellows (who tended to come from abroad, bringing their own funding). Of the four graduate students who studied under Pople during Steve's tenure at Carnegie Mellon, a second also has ended up working at Sandia/California -- Bob Whiteside (8920).

Sandians use code

Currently at Sandia, researchers such as Carl Melius (8120), Pauline Ho, and Mike Coltrin (both 1126) use the Gaussian code collection for such endeavors as modeling chemical vapor deposition (an important facet of semiconductor industry R&D as well). Thousands of other chemists around the world use the codes in areas as diverse as drug development, chemical manufacturing processes, or simulation of short-lived combustion events that are difficult to study experimentally.

In addition, Pople's group also contributed to realistic predictions of chemical behavior in an area that formed Steve's thesis project, so-called "model chemistries." This work entails conducting a large set of calculations on a set of molecules to better understand and make comparisons to actual experimental observations.

Pople also discovered in 1975 how to solve equations for molecular behavior using a technique called Moller-Plesset perturbation theory, working with students over the years on systematic calculations of very reliable reaction energetics that "put the calculations on par with experiment," Steve says. The equations have now been solved to the fifth order, meaning error has been reduced to the point that accuracy is in many cases as reliable as experiment, Steve says.

Besides watching over the years to see if his former advisor would be recognized as a Nobel laureate, Steve noted this award is also one of the first real acknowledgements of the maturity of contributions from the field of theoretical chemistry.

Last modified: October 26, 1998

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