News Release

Bloomington researcher receives national award: Spent 40 years tailoring computers to the study of chemistry

Grant and Award Announcement

American Chemical Society

Spent 40 years tailoring computers to the study of chemistry

Chemist Ernest Davidson of Bloomington, Ind., will be honored on March 28 by the world's largest scientific society for more than 40 years of tailoring computers to the study of chemistry. He will receive the American Chemical Society Award in Theoretical Chemistry at the Society's national meeting in San Francisco.

Chemists use computers to design new drugs, to simulate and study chemical reactions with "freeze-frame" precision, and in many other ways. But Davidson can remember when "the largest, most advanced computer was less powerful than the little calculator that's now sitting on my desk," he said.

Davidson, a quantum chemist at Indiana University, started working with computers in the late 1950s. "Those were the days," he said, "when you not only had to punch the cards to write a program - you had to wire the boards to run them, too."

Before the transistor revolutionized the field in the 1960s, researchers had "no inkling" that computers would turn out to be so important in science and everyday life, Davidson explained. Researchers tinkered with computers because chemical theory had already evolved beyond human calculation.

"Originally, the basic equation involved what electrons were doing in molecules," said Davidson. "People had many guesses, but it was too complicated to solve without computers. So we tried to write programs that would generate good approximations of solutions, starting with really simple molecules." Today's computer programs can model reactions involving 20 to 30 atoms "with pretty good accuracy and detail," he added.

Whatever the application, chemical researchers ask computers the same basic question: How do atoms really move during a chemical reaction? "You can't get those answers from experiments - they only give averages," said Davidson. "It's knowing the details that allow chemists to devise new reactions."

Davidson liked math in school, but "didn't have a game plan" for any particular career. "But if you're interested in math, this is a good area to be in," he said. "It's an opportunity to actually apply math, instead of studying theory."

The ACS Award in Theoretical Chemistry is sponsored by IBM Corp. of Yorktown Heights, N.Y.

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A nonprofit organization with a membership of 161,000 chemists and chemical engineers, the American Chemical Society (www.acs.org) publishes scientific journals and databases, convenes major research conferences, and provides educational, science policy and career programs in chemistry. Its main offices are in Washington, D.C., and Columbus, Ohio.


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