November 29, 2023

John Pople: Inventor in Quantum Chemistry

John Pople was a chemist and one of the founders of modern computational chemistry. He was awarded the Nobel Prize in Chemistry in 1998 “for his development of computational methods used in the study of chemical reactions”.

Pople completed his undergraduate studies at Oxford University, where he studied chemistry and theoretical physics. After completing his doctorate at Cambridge, he became a postdoctoral fellow at Harvard University from 1956 to 1959. The next year he accepted an assistant professorship position in chemistry at Caltech, which also included half-time work for Argonne National Laboratory as a division head; he stayed there for fourteen years until 1978. During that time period, Pople supervised 25 graduate students and published 104 research papers.

About John Pople

John Francis Pople FRS (born 23 September 1925) is a British chemist who was awarded the Nobel Prize in Chemistry in 1998 for his development of computational methods used in the study of chemical reactions. Born in Eccles, Lancashire, England, he did undergraduate studies at the University of Oxford and graduate work at St John’s College, Cambridge. After postdoctoral research appointments at Harvard University and Massachusetts Institute of Technology (MIT), he joined the faculty at Caltech where he stayed until 1978. That year he became a professor of chemistry at Northwestern University where he continued to do research until his retirement in 2000. 

Life of John Pople


John Pople was born on 23 September 1925 in Stockport, Lancashire, England. He was the youngest of four children of James Pople and Mary Ann Pople (née Hall). His parents owned a grocery shop in Stockport, where his father worked as manager and his mother as assistant.


John attended Stockport Primary School. He spent two years at the Central Saint Martin’s school for boys before attending St John’s College at Cambridge University, where he studied mathematics and physics with Nobel Laureate Dennis Gabor.

Personal life

He married Judith Eileen Edwards in 1955. They had three children: two daughters and one son. He currently lives in Northfield, Minnesota. 

Work and contributions 

Theoretical chemistry, with particular emphasis on quantum chemistry, has been Pople’s main career field since he started it at the beginning of the 1950s. One of his most valuable contributions is the molecular orbital theory he worked out together with Martin Weinbaum, which forms a quantum theoretical basis for many modern methods of chemical structure analysis.

His Research

He has made pioneering contributions to the development of theoretical and computational methods for quantum chemistry. Using these methods, among his many accomplishments are the prediction of new stable molecules such as the Hetero-nuclear AuCl molecule, discoveries in chemical kinetics, and accurate predictions of a large variety of molecular electronic structures. During his career, he mentored over two hundred scientists who either were awarded their own Nobel Prizes or became highly successful research scientists in various universities, national laboratories and industrial research centers.(The Nobel Prize in Chemistry 1998).

Statistical mechanics of water

He was the first to calculate the properties of water from the statistical physics point of view. His pioneering studies on the statistical behavior of water led to the development of the People-Frenk-Shader equation, a thermodynamic equation used in molecular dynamics calculations. He was also the first to compute free energy differences between energetically equivalent geometries which are defined by different crystal structures and different solvent conditions using this equation.

Nuclear magnetic resonance

John Pople worked with the team of Francis Crick at the Cavendish Laboratory (Elsevier) to apply correlation and spin-split methods to NMR spectroscopy. They used these new methodologies to develop a powerful NMR technique for the investigation of liquids in which magnetic environments are different from that of crystalline solvents.

Semi-empirical theory

He applied the semi-empirical approach to computing potential energy surfaces from quantum chemical calculations. This required him to develop new, accurate and efficient methods for solving many-body wave mechanics and interacting wave problems related to band structure, chemical bond structure and electronic ground states. 

Molecular spectroscopy

John Pople is a pioneer in the development of computational methods used in the study of chemical reactions. He worked with Martin Weinbaum and their collaboration in the 1960s developed a quantum theoretical basis for many modern methods of chemical structure analysis. In subsequent years, he developed new techniques for studying the energy minima of molecules in solution as well as determining their thermodynamic properties (e. g., Gibbs free energy).

Ab initio electronic structure theory

He studied the electronic structure of small molecules using band-structure calculations, which led him to apply the semi-empirical methods developed in nuclear magnetic resonance to molecular spectroscopy. He has also made numerous contributions to ab initio electronic structure theory, including the development of density functional theory and its application for computer solid-state calculations. 

Organometallic chemistry

He has made major advances in organometallic chemistry, including the development of converged theoretical techniques for the study of organomagnesium and organoaluminum compounds.

Awards and honours

John Pople has received a number of awards and honors. In 1967, he became a fellow of the American Academy of Arts and Sciences. In 1992, he was awarded the Crafoord Prize in chemistry by the Royal Swedish Academy of Sciences. He is also an honorary member of the American Chemical Society, the Franklin Institute, and other scientific societies. In 1998, John Pople was awarded the Nobel Prize in Chemistry for his development of computational methods used in the study of chemical reactions.

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