Sir John Pople, 78; Won Nobel for Chemistry

Sir John A. Pople, who won the Nobel Prize in 1998 for his development of computational methods in quantum chemistry, has died. He was 78.

Pople, a British citizen who joined the faculty of Northwestern University in 1986, died Monday of liver cancer at the Chicago home of his daughter, Hilary.

Pople shared the 1998 Nobel in chemistry with Australian Walter Kohn of UC Santa Barbara, who was cited for development of density-functional theory in the 1960s. It simplifies the mathematical description of the bonding between atoms that make up molecules.

Pople was cited for developing computer techniques to test the chemical structure and details of matter. The resulting computer program is used by thousands of universities and companies worldwide. In the 1990s, he refined the program to include Kohn’s density-functional theory.

Pople’s approach allows scientists to create computer models of chemical reactions that are difficult or impossible to re-create in the laboratory. It has a wide range of applications, from studying interstellar matter on the basis of telescope measurements of its chemical signatures to establishing how pollutants such as Freon react with the ozone layer. In medicine, researchers use Pople’s quantum chemistry methods to simulate the effects of proposed HIV drugs.

Pople was born in 1925 in Burnham-on-Sea, Somerset. He earned a doctorate in mathematics from Cambridge in 1951. By 1952, he had formulated his basic plan for developing mathematical models for studying molecules without performing experiments.

He headed the Basic Physics Division at the National Physical Laboratory near London, but grew dissatisfied with the administrative work and moved to the United States in 1958. In 1964, he became professor of chemical physics at Carnegie Tech, which became Carnegie-Mellon University.

Queen Elizabeth II made him a Knight of the British Empire in 2003.

Pople also is survived by three sons, a brother, 11 grandchildren and a great-grandchild.