John Pople

John Pople

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Sir John Anthony Pople, KBE, FRS
Royal Society
The Royal Society of London for Improving Natural Knowledge, known simply as the Royal Society, is a learned society for science, and is possibly the oldest such society in existence. Founded in November 1660, it was granted a Royal Charter by King Charles II as the "Royal Society of London"...

, (October 31, 1925 – March 15, 2004) was a Nobel-Prize winning theoretical chemist
Theoretical chemistry
Theoretical chemistry seeks to provide theories that explain chemical observations. Often, it uses mathematical and computational methods that, at times, require advanced knowledge. Quantum chemistry, the application of quantum mechanics to the understanding of valency, is a major component of...

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

, Somerset
Somerset
The ceremonial and non-metropolitan county of Somerset in South West England borders Bristol and Gloucestershire to the north, Wiltshire to the east, Dorset to the south-east, and Devon to the south-west. It is partly bounded to the north and west by the Bristol Channel and the estuary of the...

, England
England
England is a country that is part of the United Kingdom. It shares land borders with Scotland to the north and Wales to the west; the Irish Sea is to the north west, the Celtic Sea to the south west, with the North Sea to the east and the English Channel to the south separating it from continental...

, he attended Bristol Grammar School
Bristol Grammar School
Bristol Grammar School is a co-educational independent school in Clifton, Bristol, England. The school was founded in 1532 by two brothers, Robert and Nicholas Thorne....

. He won a scholarship to Trinity College, Cambridge
Trinity College, Cambridge
Trinity College is a constituent college of the University of Cambridge. Trinity has more members than any other college in Cambridge or Oxford, with around 700 undergraduates, 430 graduates, and over 170 Fellows...

 in 1943. He received his B. A. in 1946. Between 1945 and 1947 he worked at the Bristol Aeroplane Company. He then returned to Cambridge University
University of Cambridge
The University of Cambridge is a public research university located in Cambridge, United Kingdom. It is the second-oldest university in both the United Kingdom and the English-speaking world , and the seventh-oldest globally...

 and was awarded his doctorate
Doctorate
A doctorate is an academic degree or professional degree that in most countries refers to a class of degrees which qualify the holder to teach in a specific field, A doctorate is an academic degree or professional degree that in most countries refers to a class of degrees which qualify the holder...

 degree
Academic degree
An academic degree is a position and title within a college or university that is usually awarded in recognition of the recipient having either satisfactorily completed a prescribed course of study or having conducted a scholarly endeavour deemed worthy of his or her admission to the degree...

 in mathematics
Mathematics
Mathematics is the study of quantity, space, structure, and change. Mathematicians seek out patterns and formulate new conjectures. Mathematicians resolve the truth or falsity of conjectures by mathematical proofs, which are arguments sufficient to convince other mathematicians of their validity...

 in 1951. He moved to the United States of America
United States
The United States of America is a federal constitutional republic comprising fifty states and a federal district...

 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.

Statistical mechanics of water


His early paper on the statistical mechanics
Statistical mechanics
Statistical mechanics or statistical thermodynamicsThe terms statistical mechanics and statistical thermodynamics are used interchangeably...

 of water, according to Michael J. Frisch, "remained the standard for many years. This was his thesis topic for his Ph D at Cambridge supervised by John Lennard-Jones
John Lennard-Jones
Sir John Edward Lennard-Jones KBE, FRS was a mathematician who was a professor of theoretical physics at Bristol University, and then of theoretical science at Cambridge University...

.

Nuclear magnetic resonance


In the early days of nuclear magnetic resonance
Nuclear magnetic resonance
Nuclear magnetic resonance is a physical phenomenon in which magnetic nuclei in a magnetic field absorb and re-emit electromagnetic radiation...

 he studied the underlying theory and coauthored a text book.

Semi-empirical theory


He made major contributions to the theory of approximate molecular orbital
Molecular orbital
In chemistry, a molecular orbital is a mathematical function describing the 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 an electron in any specific region. The term "orbital" was first...

 (MO) calculations, starting with one identical to the one developed by Rudolph Pariser
Rudolph Pariser
Rudolph Pariser is a physical and polymer chemist. He was born in Harbin, China to merchant parents. He attended the Von Hindenburg Schule in Harbin, an American Missionary School in Beijing and American School in Tokyo...

 and Robert G. Parr on pi electron systems, and now called the Pariser-Parr-Pople method. Subsequently, he developed the methods of Complete Neglect of Differential Overlap (CNDO
CNDO/2
CNDO is the abbreviation for Complete Neglect of Differential Overlap. Although CNDO is based on quantum chemistry, it is more specifically one of the first semi-empirical quantum chemistry methods. It uses two approximations:...

) (in 1965) and Intermediate Neglect of Differential Overlap (INDO
INDO
INDO stands for Intermediate Neglect of Differential Overlap. It is a semi-empirical quantum chemistry method that is a development of the complete neglect of differential overlap method introduced by John Pople...

) for approximate MO calculations on three-dimensional molecules, and other developments in computational chemistry
Computational chemistry
Computational chemistry is a branch of chemistry that uses principles of computer science to assist in solving chemical problems. It uses the results of theoretical chemistry, incorporated into efficient computer programs, to calculate the structures and properties of molecules and solids...

. He coauthored a book on these methods with David Beveridge.

Ab initio electronic structure theory


He pioneered the development of more sophisticated computational methods, called ab initio quantum chemistry methods
Ab initio quantum chemistry methods
Ab initio quantum chemistry methods are computational chemistry methods based on quantum chemistry. The term ab initiowas first used in quantum chemistry by Robert Parr and coworkers, including David Craig in a semiempirical study on the excited states of benzene.The background is described by Parr...

, that use basis sets of either Slater type orbitals or Gaussian orbital
Gaussian orbital
In computational chemistry and molecular physics, Gaussian orbitals are functions used as atomic orbitals in the LCAO method for the computation of electron orbitals in molecules and numerous properties that depend on these.- Rationale :The principal reason for the use of Gaussian basis functions...

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 computational chemistry
Computational chemistry
Computational chemistry is a branch of chemistry that uses principles of computer science to assist in solving chemical problems. It uses the results of theoretical chemistry, incorporated into efficient computer programs, to calculate the structures and properties of molecules and solids...

 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. He instigated the quantum chemistry composite methods
Quantum chemistry composite methods
Quantum chemistry composite methods 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 a small basis set with methods that employ lower levels of theory with larger basis sets...

 such as Gaussian-1 (G1) and Gaussian-2 (G2). He was a founder of the Q-Chem
Q-Chem
Q-Chem is an ab initio computational chemistry software program. Q-Chem can perform a number of general quantum chemistry calculations, including Hartree-Fock, density functional theory , coupled cluster , configuration interaction and other advanced electronic structure methods...

 computational chemistry
Computational chemistry
Computational chemistry is a branch of chemistry that uses principles of computer science to assist in solving chemical problems. It uses the results of theoretical chemistry, incorporated into efficient computer programs, to calculate the structures and properties of molecules and solids...

 program.

Career and honors


After obtaining his Ph D, he was a research fellow at Trinity College, Cambridge
Trinity College, Cambridge
Trinity College is a constituent college of the University of Cambridge. Trinity has more members than any other college in Cambridge or Oxford, with around 700 undergraduates, 430 graduates, and over 170 Fellows...

 and then from 1954 a lecturer in the mathematics faculty at Cambridge. In 1958, he moved to the National Physical Laboratory
National Physical Laboratory, UK
The National Physical Laboratory is the national measurement standards laboratory for the United Kingdom, based at Bushy Park in Teddington, London, England. It is the largest applied physics organisation in the UK.-Description:...

, near London
London
London is the capital city of :England and the :United Kingdom, the largest metropolitan area in the United Kingdom, and the largest urban zone in the European Union by most measures. Located on the River Thames, London has been a major settlement for two millennia, its history going back to its...

 as head of the new basics physics division. In 1964 he moved to Carnegie Mellon University
Carnegie Mellon University
Carnegie Mellon University is a private research university in Pittsburgh, Pennsylvania, United States....

 in Pittsburgh, Pennsylvania
Pittsburgh, Pennsylvania
Pittsburgh is the second-largest city in the US Commonwealth of Pennsylvania and the county seat of Allegheny County. Regionally, it anchors the largest urban area of Appalachia and the Ohio River Valley, and nationally, it is the 22nd-largest urban area in the United States...

, where he had experienced a sabbatical in 1961 to 1962. In 1993 he moved to Northwestern University
Northwestern University
Northwestern University is a private research university in Evanston and Chicago, Illinois, USA. Northwestern has eleven undergraduate, graduate, and professional schools offering 124 undergraduate degrees and 145 graduate and professional degrees....

 in Evanston, Illinois
Evanston, Illinois
Evanston is a suburban municipality in Cook County, Illinois 12 miles north of downtown Chicago, bordering Chicago to the south, Skokie to the west, and Wilmette to the north, with an estimated population of 74,360 as of 2003. It is one of the North Shore communities that adjoin Lake Michigan...

 where he was Trustees Professor of Chemistry until his death.

He received the Nobel Prize in Chemistry
Nobel Prize in Chemistry
The Nobel Prize in Chemistry is awarded annually by the Royal Swedish Academy of Sciences to scientists in the various fields of chemistry. It is one of the five Nobel Prizes established by the will of Alfred Nobel in 1895, awarded for outstanding contributions in chemistry, physics, literature,...

 in 1998. He was made a fellow of the Royal Society
Royal Society
The Royal Society of London for Improving Natural Knowledge, known simply as the Royal Society, is a learned society for science, and is possibly the oldest such society in existence. Founded in November 1660, it was granted a Royal Charter by King Charles II as the "Royal Society of London"...

 in 1961. He was made a Knight Commander (KBE) of the Order of the British Empire
Order of the British Empire
The Most Excellent Order of the British Empire is an order of chivalry established on 4 June 1917 by George V of the United Kingdom. The Order comprises five classes in civil and military divisions...

 in 2003. He was a founding member of the International Academy of Quantum Molecular Science
International Academy of Quantum Molecular Science
The International Academy of Quantum Molecular Science 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 were Raymond Daudel, Per-Olov Löwdin, Robert G. Parr, John...

.

An IT
Information technology
Information technology is the acquisition, processing, storage and dissemination of vocal, pictorial, textual and numerical information by a microelectronics-based combination of computing and telecommunications...

 room and a scholarship are named after him at Bristol Grammar School
Bristol Grammar School
Bristol Grammar School is a co-educational independent school in Clifton, Bristol, England. The school was founded in 1532 by two brothers, Robert and Nicholas Thorne....

, as is a supercomputer
Supercomputer
A supercomputer is a computer at the frontline of current processing capacity, particularly speed of calculation.Supercomputers are used for highly calculation-intensive tasks such as problems including quantum physics, weather forecasting, climate research, molecular modeling A supercomputer is a...

 at the Pittsburgh Supercomputing Center
Pittsburgh Supercomputing Center
The Pittsburgh Supercomputing Center is a high performance computing and networking center. PSC is a joint effort of Carnegie Mellon University and the University of Pittsburgh together with Westinghouse Electric Company in Pittsburgh, Pennsylvania, United States. It was founded in 1986 by...

.

Family and death


He was married to Joy Bowers from 1952 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. In accordance with his wishes, Pople's Nobel Medal was given to Carnegie Mellon University by his family on October 5, 2009.

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