Chemistry: Computer Test Tubes

Despite neat formulas and equations in textbooks, chemistry is still an inexact science. At best, scientists only partly understand some of the turbulent processes that occur during chemical reactions; often they cannot accurately predict the end results. Now a California scientist has devised a method for making chemistry more exact: he mixes chemicals in a computer instead of a test tube.

Enrico Clementi, a theoretical chemist at IBM's San Jose research laboratory, was familiar with the mathematical descriptions of the actions of the electrons, nuclei, atoms and molecules that participate in a chemical reaction. He was certain that a solution...

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