Stuttgart chemical physicist wins U.S. award for computer simulations

Chemical physicist Michele Parrinello of Stuttgart, Germany, has been honored by the world's largest scientific society for his pioneering role in developing methods to study complex chemical reactions by computer simulation. He received the 2001 Award in Theoretical Chemistry from the American Chemical Society at its 221st national meeting April 3 in San Diego.

"It would be great," says Parrinello, who is director of the Max Planck Institute for Solid State Research in Stuttgart, "to have an instrument that allows us to observe with our own eyes what atoms are doing; and in fact we do have one -- the computer, which allows us to simulate in a virtual manner how atoms move and how chemical bonds are formed and broken."

Conducting laboratory experiments is the traditional way to learn about chemistry -- from understanding how the body turns food into energy to how the ozone hole forms -- but many processes are too complicated or expensive to study atom by atom.

Thus Parrinello and his group have worked to improve the accuracy of virtual reactions. Papers he has published over the course of his career have "caused innumerable theorists to stop and re-evaluate the future directions of their own research," a colleague wrote in support of Parrinello's nomination for the ACS award.

Applications of Parrinello's methods are wide. His work has helped improve materials such as semiconductors, enhance the design of pharmaceuticals, and make industrial processes more efficient and ecologically feasible.

"Given the predictive power of our method, it has also been possible to understand the properties of iron at the Earth's core," he said. "And we don't just study things relating to Earth. We can also look at what happens inside planets that are far away from us. For instance, Neptune's core is composed of water, but at the pressure and temperature inside [Neptune] water behaves very strangely."

Parrinello said choosing science as a career was natural because he enjoyed mathematics at school in his native Messina, Italy. A class exercise to calculate and predict chemical properties "hooked me for life" as a theorist, he added. He received his Italian laurea degree from the University of Bologna in 1968.

The ACS Award in Theoretical Chemistry is sponsored by IBM Corp.