BLACK-BOX CHEMISTRY

Abstract

THESE DAYS it’s hard to imagine chemistry without computers. Not just because they’re indispensable for organizing labs, producing slides, and writing papers, but also because frequently they’re doing the chemistry itself. In the past few decades it’s become seductively easy for bench chemists to augment their experimental results with computations generated by any of a number of highly polished, simple-to-use software programs. And that’s making some theoretical chemists nervous. Because although experimentalists may be delighted by a software-produced number that validates their work, as nonexperts, they may not recognize that the method they’ve used is unreliable for their problem, or that the number could have different meanings. Theoretical chemist Mark S. Gordon puts it bluntly: “Too many people think they can do some black-box type of calculations, and they end up doing bad stuff and getting published.” Gordon, chemistry professor at Iowa State University and originator of the popular computational...