From C&EN Archives | Chemical & Engineering News
Volume 91 Issue 36 | p. 54
Issue Date: September 9, 2013

Cover Stories: Nine For Ninety

From C&EN Archives: Computational Chemistry

Department: Science & Technology
Keywords: computational chemistry, calculations, computers, quantum mechanics, quantum chemistry, density functional theory

Perusing C&EN Archives is like strolling along the avenues of the history of chemistry. Jump to the beginning of Computer Lane and wind your way toward the present, and you’ll find that researchers’ aims in incorporating automated computations into chemistry haven’t changed much in decades. But their sense of what may be possible has changed dramatically.

The New Equipment section of a 1948 issue of C&EN described an office-sized electric mechanical computer that was designed with a modern-sounding goal: to enable “mathematical explorations into fields of scientific analysis that have been formerly economically infeasible.” And in 1952, Pittcon attendees learned that a mass spectrometer hooked up to an electronic digital computer could complete an analysis of a 20-component hydrocarbon mixture in 10 minutes. The instrument even typed out the results on a paper tape.

By 1956, C&EN was reporting that high-speed computers would eventually make possible “calculations which could not heretofore be attempted.” Such calculations, discussed at a quantum chemistry conference, might be useful in predicting carcinogenicity and other properties of compounds not yet synthesized.

Continue strolling through the 1960s and onward, and the bits of computer news quickly begin to sound more modern. “Computations Aid Oligonucleotide Analyses,” a 1961 headline proclaims, while stories from the 1970s extol the virtues of computer-based chemistry education and national computation centers.

Just a few years later, computer aficionados expressed high expectations for computer-based molecular design. As one researcher put it in 1979: “You take the advances in our ability to describe and understand molecular interactions, couple [those] with the electronics industry’s ability to give us computational tools—which is already beyond our expectations of 10 years ago—and in the future—I hope within my lifetime—all we’ll really need to do is decide on the ultimate physical or biological response we want from a molecule, and the computer will design it.”

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