Computational chemistry method can wring more information out of electronic structure calculations

Back in the old days—the really old days—the task of designing materials was laborious. Investigators, over the course of 1,000-plus years, tried to make gold by combining things like lead, mercury, and sulfur, mixed in what they hoped would be just the right proportions. Even famous scientists like Tycho Brahe, Robert Boyle, and Isaac Newton tried their hands at the fruitless endeavor we call alchemy.