Magazine article Science News

Chemistry Computations Earn Nobel Prize

Magazine article Science News

Chemistry Computations Earn Nobel Prize

Article excerpt

Computers have revolutionized many scientific disciplines, and the field of chemistry is no exception. In recognition of that fact, the 1998 Nobel Prize in Chemistry was awarded to two scientists for their development of computational methods that describe the properties of molecules. Walter Kohn, a physicist at the University of California, Santa Barbara, and John A. Pople, a chemist at Northwestern University in Evanston, Ill., share the honor.

Based on quantum mechanics, the pair's techniques allow chemists to understand the shapes of molecules, how molecules interact, and the results of chemical-identification techniques. Kohn's work and Pople's are "two faces of the [same] coin," says Christopher J. Cramer, a computational chemist at the University of Minnesota in Minneapolis. Both scientists' approaches "have reached very sophisticated levels. This is just the right time for the Nobel prize" for computational chemistry, he says.

In the mid-1960s, Kohn greatly simplified the calculations needed to describe the quantum mechanics of molecules. Previous techniques required scientists to account for the motions of individual electrons, making it nearly impossible to analyze large molecules.

Kohn proved mathematically that it's enough to know the average number of electrons at any one point--the electron density. "His real contribution was in seeing a very different twist to quantum mechanics," says Cramer.

It took about 25 years, however, for scientists to learn how to apply Kohn's method to practical problems. …

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