Джон Попл: Пионер вычислительной квантовой химии

British theoretical chemist (1925–2004)

|known for = Computational methods in quantum chemistry
|influences =
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| thesis title = Lone Pair Electrons was a British theoretical chemist who was awarded the Nobel Prize in Chemistry with Walter Kohn in 1998 for his development of computational methods in quantum chemistry.

Pople was born in Burnham on Sea, Somerset, and attended the Bristol Grammar School. He won a scholarship to Trinity College, Cambridge, in 1943. He received his Bachelor of Arts degree in 1946. Between 1945 and 1947 he worked at the Bristol Aeroplane Company. He then returned to the University of Cambridge and was awarded his PhD in mathematics in 1951 on lone pair electrons. In 1964 he moved to Carnegie Mellon University in Pittsburgh, Pennsylvania, where he had experienced a sabbatical in 1961 to 1962. In 1993 he moved to Northwestern University in Evanston, Illinois, where he was Trustees Professor of Chemistry until his death.

Pople's early paper on the statistical mechanics of water, according to Michael J. Frisch, "remained the standard for many years". This was his thesis topic for his PhD at Cambridge supervised by John Lennard Jones. Subsequently, he developed the methods of Complete Neglect of Differential Overlap (CNDO) (in 1965) and Intermediate Neglect of Differential Overlap (INDO) for approximate MO calculations on three dimensional molecules, and other developments in computational chemistry. In 1970 he and David Beveridge coauthored the book Approximate Molecular Orbital Theory describing these methods.

Pople pioneered the development of more sophisticated computational methods, called ab initio quantum chemistry methods, that use basis sets of either Slater type orbitals or Gaussian orbitals to model the wave function. While in the early days these calculations were extremely expensive to perform, the advent of high speed microprocessors has made them much more feasible today. He was instrumental in the development of one of the most widely used computational chemistry packages, the Gaussian suite of programs, including coauthorship of the first version, Gaussian 70. One of his most important original contributions is the concept of a model chemistry whereby a method is rigorously evaluated across a range of molecules. His research group developed the quantum chemistry composite methods such as Gaussian 1 (G1) and Gaussian 2 (G2). In 1991, Pople stopped working on Gaussian and several years later he developed (with others) the Q Chem computational chemistry program. Prof. Pople's departure from Gaussian, along with the subsequent banning of many prominent scientists, including himself, from using the software gave rise to considerable controversy among the quantum chemistry community. The Gaussian molecular orbital methods were described in the 1986 book Ab initio molecular orbital theory by Warren Hehre, Leo Radom, Paul v. R. Schleyer and Pople.

Pople received the Nobel Prize in Chemistry in 1998. He was elected a Fellow of the Royal Society (FRS) in 1961. In accordance with his wishes, Pople's Nobel Medal was given to Carnegie Mellon University by his family on 5 October 2009.