Sir John A. Pople, 78, Who Won Nobel Chemistry Prize, Dies
March 18, 2004
By KENNETH CHANG
Sir John A. Pople, a mathematician who became a chemist and
won a Nobel Prize in 1998 for a computer tool that
describes the dance of molecules in chemical reactions,
died Monday at his daughter's home in Chicago. He was 78.
The cause of death was liver cancer, his family said.
Pople was among the first to realize the potential of
computers in chemistry.
The behavior of all molecules is defined by the Schrödinger
equation, the fundamental formula of quantum mechanics. But
the equation is impossible to solve exactly except in the
In the 1960's, Dr. Pople developed methods for calculating
approximate solutions, determining the orbits of electrons
zipping around molecules. From the electron orbits, the
computer program predicts properties of the molecules,
including whether they are stable, which colors of light
they will absorb or emit, and the pace of chemical
The work culminated in a program, Gaussian-70, published in
1970. That program and succeeding versions have become a
common tool for chemists.
"It's literally thousands of chemists worldwide who are
using the results of Pople's research," said Dr. Stuart W.
Staley, a professor of chemistry at Carnegie-Mellon
University in Pittsburgh, where Dr. Pople taught for many
years. "It's had a tremendous impact."
In recent years, however, Dr. Pople was not among its
users. In 1991 he left Gaussian Inc., a company set up to
market the computer program. "There were disagreements
about how the company should grow, and so he parted ways
with other founders of the company," said Michael J.
Frisch, president of Gaussian and a former student of Dr.
When Dr. Pople helped found a competing company, Q-Chem, in
1993, Gaussian declined to license newer versions of its
software to him.
Born on Oct. 31, 1925, in Burnham-on-Sea, a small town on
the west coast of England, John Anthony Pople (pronounced
POPE-el) was the first in his family to attend college,
graduating with a bachelor's degree in mathematics from
Cambridge University in 1946. He completed his doctoral
degree at Cambridge in 1951 and continued working there
He left Cambridge to head the basic physics division at the
National Physical Laboratory in England, and in 1964 he
became a professor of chemistry at the Carnegie Institute
of Technology, now part of Carnegie-Mellon University. In
1993 he moved to Northwestern University. He remained a
British citizen after moving to the United States, and last
year he was knighted for his chemistry achievements.
Sir John's wife, Joy, died in 2002 after nearly 50 years of
marriage. He is survived by his daughter, Hilary; three
sons, Adrian, who lives in Ireland; Mark, of Houston; and
Andrew, of Pittsburgh; 11 grandchildren; and a
Sir John's interest in the puzzles of physical chemistry,
as opposed to abstract mathematics, dated from early in his
career. His doctoral thesis, for instance, explored the
structure of water.
"I had clearly changed from being a mathematician to a
practicing scientist," he wrote in an autobiography on the
Nobel Prize Web site. "Indeed, I was increasingly
embarrassed that I could no longer follow some of the more
modern branches of pure mathematics, in which my
undergraduate students were being examined."