Whether and how a chemical reaction happens -- be it the process for extracting sugar from sugar cane, baking it into a cake or later, digesting it -- is often governed by a molecule's most fundamental behavior. And the mathematical equations that define that behavior, or quantum mechanics, have been largely known for decades.
So when it comes to explaining or predicting chemical behavior, "the task is simple, but the equations are horrendously complicated," said Schaefer, a theoretical chemist and professor at the University of Georgia. "What we do then is derive new formulations and concepts, write computer programs and test them. This is chemistry without test tubes."
Out of such research can emerge the structure of a molecule difficult to make or analyze in the laboratory, fleeting biological interactions or the properties of materials not yet even in existence.
Schaefer "has an incredible knack for choosing problems that are very difficult to unravel purely experimentally, for which theoretical calculations can often provide the deciding piece of evidence," wrote a colleague to nominate him for the award.
He and his research team are currently simulating what happens to genetic material when bombarded with electrons -- such as what can happen to DNA in the presence of radiation. "The conventional wisdom is that if you have a large, stable structure, adding a single electron shouldn't change much," he said. "Instead we've found you get a huge change in the base-pair structure."
The theoretical chemist said he enjoyed mathematics as a boy. "But later in school I realized math was about proving things, and what I was interested in was solving problems," he explained. "That's how I ended up where I am."
Schaefer received his undergraduate degree from the Massachusetts Institute of Technology in 1966 and his Ph.D. from Stanford University in 1969. He is a member of the ACS division of physical chemistry.
The ACS Award in Theoretical Chemistry is sponsored by IBM Corp.