"Our whole goal is to try to describe chemical reactions with the fundamental laws of nature," said Miller, who holds a chair in the chemistry department of the University of California, Berkeley. "Then we try to see how far we can go in making predictions about both the chemistry in general and specific reactions."
The approach is not unlike simulating traffic flow, the economy and the weather, all which use mathematical modeling. "What we all have in common is the challenge of making a model as accurate as possible, but at the same time keeping it practical so you can do calculations," he said.
While advancements in computer technology have helped drive the field, Miller still starts with his own computer: his brain, plus pencil and paper.
"Right now I'm trying to work out the mathematical relationships between low temperatures and reactions, so I'm manipulating equations a lot," he said. "Once we unravel the form, that's when we start testing whether we can implement them."
The ultimate tests are experiments themselves -- whether proteins really do behave that way in a complex solution such as blood; whether a new industrial chemical actually doesn't absorb the ultraviolet radiation that could contribute to global warming. Once proven, accurate methods of simulation can save laboratory time and money as well as point to new avenues of research.
When asked how he ended up in the field, Miller said, "When I was a kid at school in Mississippi, math was my first love, and in high school I had an excellent chemistry course." Then he added, "I'm still amazed how math can make predictions about the real world -- it's astonishing, really."
Miller received his undergraduate degree from the Georgia Institute of Technology in 1963 and his Ph.D. from Harvard University in 1967. He is a member of the ACS division of physical chemistry.
The Peter Debye Award in Physical Chemistry is sponsored by E.I. Du Pont de Nemours and Co.