Sir John Anthony Pople (31 October 1925 – 15 March 2004) was a British

theoretical chemist Theoretical chemistry is the branch of chemistry which develops theoretical generalizations that are part of the theoretical arsenal of modern chemistry: for example, the concepts of chemical bonding, chemical reaction, valence, the surface ...

who was awarded the

Nobel Prize in Chemistry ) , image = Nobel Prize.png , alt = A golden medallion with an embossed image of a bearded man facing left in profile. To the left of the man is the text "ALFR•" then "NOBEL", and on the right, the text (smaller) "NAT•" then "M ...

with

Walter Kohn Walter Kohn (; March 9, 1923 – April 19, 2016) was an Austrian-American theoretical physicist and theoretical chemist. He was awarded, with John Pople, the Nobel Prize in Chemistry in 1998. The award recognized their contributions to the unde ...

in 1998 for his development of computational methods in

quantum chemistry Quantum chemistry, also called molecular quantum mechanics, is a branch of physical chemistry focused on the application of quantum mechanics to chemical systems, particularly towards the quantum-mechanical calculation of electronic contributions ...

Early life and education

Pople was born in

Burnham-on-Sea Burnham-on-Sea is a seaside town in Somerset, England, at the mouth of the River Parrett, upon Bridgwater Bay. Burnham was a small fishing village until the late 18th century when it began to grow because of its popularity as a seaside resort. ...

, Somerset, and attended the

Bristol Grammar School Bristol Grammar School (BGS) is a 4–18 mixed, independent day school in Bristol, England. It was founded in 1532 by Royal Charter for the teaching of 'good manners and literature', endowed by wealthy Bristol merchants Robert and Nicholas Thorn ...

. He won a scholarship to

Trinity College, Cambridge Trinity College is a constituent college of the University of Cambridge. Founded in 1546 by Henry VIII, King Henry VIII, Trinity is one of the largest Cambridge colleges, with the largest financial endowment of any college at either Cambridge ...

, in 1943. He received his Bachelor of Arts degree in 1946. Between 1945 and 1947 he worked at the

Bristol Aeroplane Company The Bristol Aeroplane Company, originally the British and Colonial Aeroplane Company, was both one of the first and one of the most important British aviation companies, designing and manufacturing both airframes and aircraft engines. Notable a ...

. He then returned to the

University of Cambridge , mottoeng = Literal: From here, light and sacred draughts. Non literal: From this place, we gain enlightenment and precious knowledge. , established = , other_name = The Chancellor, Masters and Schola ...

and was awarded his PhD in

mathematics Mathematics is an area of knowledge that includes the topics of numbers, formulas and related structures, shapes and the spaces in which they are contained, and quantities and their changes. These topics are represented in modern mathematics ...

in 1951 on

lone pair In chemistry, a lone pair refers to a pair of valence electrons that are not shared with another atom in a covalent bondIUPAC ''Gold Book'' definition''lone (electron) pair''/ref> and is sometimes called an unshared pair or non-bonding pair. Lone ...

electron The electron ( or ) is a subatomic particle with a negative one elementary electric charge. Electrons belong to the first generation of the lepton particle family, and are generally thought to be elementary particles because they have no kn ...

Career

After obtaining his PhD, he was a research fellow at

and then from 1954 a lecturer in the mathematics faculty at Cambridge. In 1958, he moved to the National Physical Laboratory, near London as head of the new basics physics division. He moved to the United States of America in 1964, where he lived the rest of his life, though he retained British citizenship. Pople considered himself more of a mathematician than a chemist, but theoretical chemists consider him one of the most important of their number. In 1964 he moved to

Carnegie Mellon University Carnegie Mellon University (CMU) is a private research university in Pittsburgh, Pennsylvania. One of its predecessors was established in 1900 by Andrew Carnegie as the Carnegie Technical Schools; it became the Carnegie Institute of Technology ...

Pittsburgh, Pennsylvania Pittsburgh ( ) is a city in the Commonwealth (U.S. state), Commonwealth of Pennsylvania, United States, and the county seat of Allegheny County, Pennsylvania, Allegheny County. It is the most populous city in both Allegheny County and Wester ...

, where he had experienced a sabbatical in 1961 to 1962. In 1993 he moved to

Northwestern University Northwestern University is a private research university in Evanston, Illinois. Founded in 1851, Northwestern is the oldest chartered university in Illinois and is ranked among the most prestigious academic institutions in the world. Charte ...

Evanston, Illinois Evanston ( ) is a city, suburb of Chicago. Located in Cook County, Illinois, United States, it is situated on the North Shore along Lake Michigan. Evanston is north of Downtown Chicago, bordered by Chicago to the south, Skokie to the west, Wil ...

where he was Trustees Professor of Chemistry until his death.

Research

Pople's major scientific contributions were in four different areas:

Statistical mechanics of water

Pople's early paper on the

statistical mechanics In physics, statistical mechanics is a mathematical framework that applies statistical methods and probability theory to large assemblies of microscopic entities. It does not assume or postulate any natural laws, but explains the macroscopic be ...

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 Sir John Edward Lennard-Jones (27 October 1894 – 1 November 1954) was a British mathematician and professor of theoretical physics at the University of Bristol, and then of theoretical science at the University of Cambridge. He was an imp ...

Nuclear magnetic resonance

In the early days of

nuclear magnetic resonance Nuclear magnetic resonance (NMR) is a physical phenomenon in which nuclei in a strong constant magnetic field are perturbed by a weak oscillating magnetic field (in the near field) and respond by producing an electromagnetic signal with a ...

he studied the underlying theory, and in 1959 he co-authored the textbook ''High Resolution Nuclear Magnetic Resonance'' with W.G. Schneider and H.J. Bernstein.

Semi-empirical theory

He made major contributions to the theory of approximate

molecular orbital In chemistry, a molecular orbital is a mathematical function describing the location and wave-like behavior of an electron in a molecule. This function can be used to calculate chemical and physical properties such as the probability of finding ...

(MO) calculations, starting with one identical to the one developed by

Rudolph Pariser Rudolph Pariser (born December 8, 1923) is a physical and polymer chemist. He was born in Harbin, China to merchant parents, Ludwig Jacob Pariser and Lia Rubinstein. He attended the Von Hindenburg Schule in Harbin, an American Missionary School ...

and

Robert G. Parr Robert Ghormley Parr (September 22, 1921 – March 27, 2017) was an American theoretical chemistry, theoretical chemist who was a Professor of Chemistry at the University of North Carolina at Chapel Hill. Career Parr received an A. B. acade ...

pi electron In chemistry, pi bonds (π bonds) are covalent chemical bonds, in each of which two lobes of an orbital on one atom overlap with two lobes of an orbital on another atom, and in which this overlap occurs laterally. Each of these atomic orbitals ...

systems, and now called the Pariser-Parr-Pople method. Subsequently, he developed the methods of Complete Neglect of Differential Overlap ( CNDO) (in 1965) and Intermediate Neglect of Differential Overlap (

INDO Indo may refer to: * Indo-, a prefix indicating India or the Indian Subcontinent * Indonesia, a country in Asia ** INDO LINES, callsign of Indonesian Airlines ** Indo people, people of mixed European and Indonesian ancestry ** Indo cuisine, fusion ...

) for approximate MO calculations on three-dimensional molecules, and other developments in

computational chemistry Computational chemistry is a branch of chemistry that uses computer simulation to assist in solving chemical problems. It uses methods of theoretical chemistry, incorporated into computer programs, to calculate the structures and properties of m ...

. In 1970 he and David Beveridge coauthored the book ''Approximate Molecular Orbital Theory'' describing these methods.

Ab initio electronic structure theory

Pople pioneered the development of more sophisticated computational methods, called

ab initio quantum chemistry methods ''Ab initio'' quantum chemistry methods are computational chemistry methods based on quantum chemistry. The term was first used in quantum chemistry by Robert Parr and coworkers, including David Craig in a semiempirical study on the exci ...

, that use

basis sets Basis may refer to: Finance and accounting *Adjusted basis, the net cost of an asset after adjusting for various tax-related items *Basis point, 0.01%, often used in the context of interest rates *Basis trading, a trading strategy consisting of ...

of either

Slater type orbital Slater-type orbitals (STOs) are functions used as atomic orbitals in the linear combination of atomic orbitals molecular orbital method. They are named after the physicist John C. Slater, who introduced them in 1930. They possess exponential decay ...

s or

Gaussian orbital In computational chemistry and molecular physics, Gaussian orbitals (also known as Gaussian type orbitals, GTOs or Gaussians) are functions used as atomic orbitals in the LCAO method for the representation of electron orbitals in molecules and nume ...

s 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

packages, the

Gaussian Carl Friedrich Gauss (1777–1855) is the eponym of all of the topics listed below. There are over 100 topics all named after this German mathematician and scientist, all in the fields of mathematics, physics, and astronomy. The English eponymo ...

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 Quantum chemistry composite methods (also referred to as thermochemical recipes) are computational chemistry methods that aim for high accuracy by combining the results of several calculations. They combine methods with a high level of theory and ...

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 Q-Chem is a general-purpose electronic structure package featuring a variety of established and new methods implemented using innovative algorithms that enable fast calculations of large systems on various computer architectures, from laptops and ...

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.

Awards and honours

Pople received the

in 1998. He was elected a Fellow of the Royal Society (FRS) in 1961. He was made a Knight Commander (KBE) of the

Order of the British Empire The Most Excellent Order of the British Empire is a British order of chivalry, rewarding contributions to the arts and sciences, work with charitable and welfare organisations, and public service outside the civil service. It was established ...

in 2003. He was a founding member of the

International Academy of Quantum Molecular Science The International Academy of Quantum Molecular Science (IAQMS) is an international scientific learned society covering all applications of quantum theory to chemistry and chemical physics. It was created in Menton in 1967. The founding members wer ...

. An IT room and a scholarship are named after him at

, as is a

supercomputer A supercomputer is a computer with a high level of performance as compared to a general-purpose computer. The performance of a supercomputer is commonly measured in floating-point operations per second ( FLOPS) instead of million instructions ...

at the

Pittsburgh Supercomputing Center The Pittsburgh Supercomputing Center (PSC) is a high performance computing and networking center founded in 1986 and one of the original five NSF Supercomputing Centers.

Personal life

Pople married Joy Bowers in 1952 and was married until her death from cancer in 2002. Pople died of liver cancer in Chicago in 2004. He was survived by his daughter Hilary, and sons Adrian, Mark and Andrew.Notable Biographies
/ref> In accordance with his wishes, Pople's Nobel Medal was given to

by his family on 5 October 2009.

References

External links

*
Sir John Pople, Gaussian Code, and Complex Chemical Reactions
from the

Office of Scientific and Technical Information The Office of Scientific and Technical Information (OSTI) is a component of the Office of Science within the U.S. Department of Energy (DOE). The '' Energy Policy Act'' PL 109–58, Section 982, called out the responsibility of OSTI: "The Secre ...

United States Department of Energy The United States Department of Energy (DOE) is an executive department of the U.S. federal government that oversees U.S. national energy policy and manages the research and development of nuclear power and nuclear weapons in the United Stat ...

* including the Nobel Lecture, 8 December 1998 ''Quantum Chemical Models'' {{DEFAULTSORT:Pople, John Anthony 1925 births 2004 deaths Alumni of Trinity College, Cambridge Theoretical chemists British expatriate academics in the United States Carnegie Mellon University faculty Deaths from liver cancer Fellows of the Royal Society Foreign associates of the National Academy of Sciences Members of the International Academy of Quantum Molecular Science Knights Commander of the Order of the British Empire Nobel laureates in Chemistry British Nobel laureates Northwestern University faculty People educated at Bristol Grammar School People from Burnham-on-Sea British physical chemists Wolf Prize in Chemistry laureates Recipients of the Copley Medal English Nobel laureates Computational chemists Deaths from cancer in Illinois