Sir John A. Pople, the pioneering theoretical chemist who developed some of the most widely used and enduring methods in the computational sciences, died on Monday, March 15, of liver cancer. He was 78.
Pople, who was Board of Trustees Professor at Northwestern University, shared the Nobel Prize in Chemistry in 1998 for his seminal contributions to quantum chemical methods--notably, his creation of the original and popular Gaussian molecular modeling programs. He was knighted in 2003.
Although his computational methods won him the Nobel--which he shared with University of California, Santa Barbara, physics professor Walter Kohn--Pople also made numerous advances in areas such as statistical mechanics and nuclear magnetic resonance.
Widely respected not only for his scientific vision and clarity of thought, Pople was also considered by many to be an inspiring and accessible teacher. Colleagues and former students around the world mourned Pople's passing.
"John was my stalwart, steady friend, and he was a stalwart, steady, brilliant scientist," says Robert G. Parr, Wassily Hoeffding Research Professor of Chemical Physics at the University of North Carolina, Chapel Hill.
"He was a wonderful colleague," says Mark A. Ratner, a Northwestern chemistry professor and frequent collaborator with Pople. "John probably had less ego and less self-importance than most other people, let alone those who got to the heights he did."
Pople "was truly a great scientist whose methodologies have contributed to many fields of science beyond chemistry," says Michael R. Wasielewski, chair of Northwestern's chemistry department.
Mark S. Gordon, chemistry professor at Iowa State University, Ames, recalls his days in the early 1960s as one of Pople's first graduate students at Carnegie Mellon University (then Carnegie Technological Institute). After hearing Pople would only take two graduate students his first year, Gordon and another student camped out on Pople's office doorstep until he chose them. "Most people think about his science, but he was an extraordinary teacher," says Gordon, who continued to collaborate with Pople through the years.
Leo Radom, chemistry professor at the University of Sydney, was a postdoc of Pople's in the late 1960s at Carnegie Mellon University and maintained a close relationship with him during Pople's numerous visits to Australia. "It was a great privilege to spend time working in close collaboration with the grand master of the field," Radom says. "Quite apart from the chemistry, I learned qualities such as objectivity, restraint, and caution."
Pople was born in 1925 in Burnham-on-Sea in Somerset, England. Although he was considered a mathematical prodigy, he decided early in his career to apply his talents to a specific field, and he chose chemistry. Pople received a Ph.D. in mathematics at the University of Cambridge in 1951, studying under Sir John E. Lennard-Jones and writing his thesis on the bonding structures of water.
In 1952, Pople married his former piano teacher, Joy Bowers. The couple were married for 49 years, until Joy's death two years ago. They had one girl and three boys: Hilary, Adrian, Mark, and Andrew.
In 1998, Pople paid tribute to his family in his Nobel autobiography: "I have benefited immeasurably from the love and support of my wife and children. Life with a scientist who is often changing jobs and is frequently away at meetings and on lecture tours is not easy."
In the 1950s, Pople--along with Parr and Parr's colleague, Rudolph Pariser-- independently developed models of p electrons in conjugated and aromatic systems, which became the famous Pariser-Parr-Pople theory. Pople spent a number of years in the U.K. as a researcher and lecturer, before moving to Carnegie Mellon in 1963. He then moved to Northwestern in 1986, where he had remained since.
In the late 1960s and early '70s, Pople harnessed the newfound power of computer technology to perform the complex mathematical operations of quantum chemistry. In 1970, he introduced Gaussian 70, a computational chemistry program that quickly became the mainstay of theoretical chemists.
Now modern computers have made molecular electronic structure calculations possible on a desktop, and theoretical predictions routinely accompany experimental results in journal articles from all areas of chemistry. "It is difficult to imagine any significant chemistry department in the world today that does not make use of one or other of the Pople procedures," Radom says.
To handle the burgeoning popularity of Gaussian, Pople founded Pittsburgh-based Gaussian Inc. in 1986. He eventually left Gaussian, and in 1999, he joined the board of directors of Q-Chem, a software company founded by his former students. Though his relations with Gaussian had been rocky in recent years, Gaussian president Michael J. Frisch acknowledged Pople's legacy. "His passing is a loss to everyone in the field," Frisch says.
Pople was also a prolific writer, having produced more than 400 articles, some of which are among the most cited in the chemical field.
In addition to his children, Pople leaves 11 grandchildren and one great-grandchild.
Thomas Z. Ball Jr., a chemist retired from the former Atlas Powder Co., died on Oct. 18, 2003, at the age of 90.
Ball was born in Waveland, Ind., and earned a bachelor's degree in chemistry from Wabash College, in Crawfordsville, Ind., in 1935. He went on to earn a master's in chemical engineering from Purdue University in 1937.
Ball worked for 40 years at Atlas Powder (later called Atlas Chemical Industries until it was acquired by ICI in 1972). During this time, he developed several patented underwater explosives for use in oil and gas exploration. He was supervisor of the company's analytical department at the time he retired in 1976.
In his community, Ball served on the local board of education and contributed to the planning and construction of two area high schools. He was also founder and cub master of a local Cub Scout pack.
Ball is survived by two sons and five grandchildren. He was preceded in death by his wife, Doris. Joined ACS in 1937; emeritus member.
John O. Collins, professor emeritus of chemistry at the University of Wisconsin, Eau Claire, died on Dec. 7, 2003, 11 days short of his 101st birthday.
Born on a farm in Xenia, Ohio, Collins moved to Saskatchewan, where he attended normal school, a type of school dedicated to teacher education. He then transferred to Muskingum College, New Concord, Ohio, where he earned a bachelor's degree.
Collins taught science in secondary schools in Cleveland for 18 years, during which time he earned master's and Ph.D. degrees in chemistry at Case Western Reserve University.
Following his graduate work, Collins became a professor of chemistry at Eau Claire, where he taught from 1955 to 1969. From 1965 to 1968, he left Eau Claire briefly to serve as dean of the college of science at Tunghai University, in Taiwan.
Collins was preceded in death by his wife, Floris. Joined ACS in 1945; emeritus member.
John L. Margrave, professor of chemistry at Rice University, died on Dec. 18, 2003. He was 79.
A native of Kansas City, Kan., Margrave earned a bachelor's degree in 1948 and a doctorate degree in 1950 at the University of Kansas, Lawrence. He then did postdoctoral work at the University of California, Berkeley.
Margrave joined the faculty at the University of Wisconsin in 1952, then accepted a position at Rice in 1963. During his career, Margrave made many important contributions to fluorine chemistry, including groundbreaking work on fluorinating carbon nanotubes.
In recognition of his accomplishments, Margrave was awarded the ACS Award in Inorganic Chemistry in 1967, the ACS Southwest Regional Award in 1973, and the ACS Award for Creative Work in Fluorine Chemistry in 1980.
In addition to his research at Rice, Margrave served as department chair from 1967 to 1972 and as dean of advanced studies and research from 1971 to 1980.
In 1974, Margrave was elected to membership in the National Academy of Sciences, where he served on several committees for the National Research Council related to nuclear safety and demilitarization of chemical weapons. He was also president and then director of Sigma Xi from 1986 to 1992.
Margrave is survived by his wife, Mary Lou Davis; two children; and five grandchildren. Joined ACS in 1949.
Calvin E. Schildknecht, 93, professor emeritus of chemistry at Gettysburg College, in Pennsylvania, died on Dec. 24, 2003.
Born in 1910 in Frederick, Md., Schildknecht received a B.A. from Gettysburg College in 1931. After teaching science for two years at Thurmont High School in Thurmont, Md., he continued his study of physical organic chemistry at Johns Hopkins University and received his Ph.D. in 1936. He conducted polymer research at DuPont in Arlington, N.J., and at General Aniline & Film Corp. in Easton, Pa. He investigated the blood plasma extender polyvinylpyrrolidone for GAF and the Navy. Schildknecht's major contribution to polymer science was in the area of stereoregulation of vinyl-type polymerization.
Schildknecht was associate professor of chemistry at Stevens Institute of Technology, Hoboken, N.J., from 1953 to 1959, and professor and chairman of chemistry at Gettysburg College from 1959 to 1979. He authored numerous books, including "Vinyl and Related Polymers" (1952), "Polymer Processes" (1956), "Allyl Compounds and their Polymers" (1973), and "Polymerization Processes" (1977).
In addition to his scientific pursuits, Schildknecht had numerous other interests and published articles on the history of the Monocacy Valley (in Maryland), butterfly gardening, Native American archaeology, and luminescence in postage stamps. Schildknecht is survived by a son, David, and four grandchildren. Joined ACS in 1935; emeritus member.
Hermann Schlenk, an emeritus professor at the University of Minnesota's Hormel Institute, died on Nov. 14, 2003. He was 89.
Schlenk was born in Jena, Germany, and received his Ph.D. in chemistry from the University of Munich in 1939. He then held research positions at BASF, Mannheim, and at the Universities of Munich and of Würzburg.
In 1949, Schlenk came to the U.S. to conduct research at Texas A&M University. In 1953, he took a position with the fledgling Hormel Institute, based in Austin, Minn.
Although only about a decade old at that time, the Hormel Institute had established itself as a lipid research center. Schlenk's early work on urea inclusion compounds of fatty acids, development of chromatographic separation methods, and synthetic preparations of radiolabeled lipids found widespread recognition and application. In later years, his research group contributed significantly to the understanding of fatty acid metabolism in animals, plants, and microorganisms.
Schlenk served for many years as assistant director and acting director of the Hormel Institute. He was also a member of the biochemistry department at the University of Minnesota's St. Paul campus, where he taught an advanced lipids course.
In his personal life, Schlenk was interested in the arts and public affairs, with an abiding love for classical music and outdoor activities. He is survived by his wife, Inge; a son; and a daughter. Joined ACS in 1950; emeritus member.
Edward Shapiro, cofounder and long-term CEO of the New England Nuclear (NEN) Corp., died on March 4, 2003, at the age of 86.
Born in Philadelphia, Shapiro earned his bachelor's degree at Pennsylvania State University in 1937 and a Ph.D. in physical chemistry at Purdue University in 1942. During World War II, he worked on the Manhattan Project at Oak Ridge, Tenn.
After the war, Shapiro continued to work at Clinton Laboratories in Oak Ridge, which later became Oak Ridge National Laboratory. He then worked briefly at Brookhaven National Laboratory, followed by several years at the Bartol Research Foundation, Swarthmore, Pa., and Tracerlab, Waltham, Mass.
In 1956, Shapiro cofounded NEN Corp. in Boston, Mass., a company specializing in a wide range of radioisotope applications, particularly the synthesis and production of radiopharmaceuticals. Shapiro served as the firm's chairman until 1980, when it was acquired by DuPont. He then served on the DuPont board of directors until his retirement in 1987.
Shapiro enjoyed a long retirement in Hanover, N.H., where he became an adopted member of the Dartmouth College class of 1962. Over a 20-year period, he audited approximately 30 courses at the college spanning a variety of topics.
Shapiro is survived by his wife, Antoinette; two sons; and three grandsons. Joined ACS in 1946; emeritus member.