When natural philosophers first tried to categorize the science of chemistry, they sometimes felt that as an experimental subject, it was strongly distinct from considerations of mathematics. In 1830 Auguste Comte wrote, “Every attempt to employ mathematical methods in the study of chemical questions must be considered profoundly irrational and contrary to the spirit of chemistry. If mathematical analysis should ever hold a prominent place in chemistry—an aberration which is happily almost impossible—it would occasion a rapid and widespread degeneration of that science.”

But with the dawn of quantum theory, the pioneers in that field began to realize that quantum mechanics had the potential to be a predictive theory of chemistry, just as Newton’s laws had already become for classical mechanics. As Paul Dirac said in 1929, “The underlying physical laws necessary for the mathematical theory of … the whole of chemistry are thus completely known, and the difficulty is...

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