View source for John Pople

{{short description|British theoretical chemist (1925–2004)}}
{{Use British English|date=July 2017}}
{{Use dmy dates|date=July 2017}}
{{Infobox scientist
|honorific_prefix  = [[Sir]]
|name              = John Pople
|honorific_suffix  = {{postnominals|KBE|FRS|size=100}}
|image             = John Anthony Pople.png
|image_size        = 200x200px
|birth_date        = {{birth date|df=yes|1925|10|31}}
|birth_name        = John Anthony Pople
|birth_place       = [[Burnham-on-Sea]], [[Somerset]], England
|death_date        = {{Death date and age|df=yes|2004|3|15|1925|10|31}}
|death_place       = [[Chicago, Illinois]], U.S.
|field             = {{Plainlist|
* [[Theoretical chemistry]]
* [[Quantum chemistry]]
* [[Computational chemistry]]}}
|work_institutions = {{Plainlist|
* [[Bristol Aeroplane Company]]
* [[University of Cambridge]]
* [[Carnegie Mellon University]]
* [[Northwestern University]]
* [[National Physical Laboratory (United Kingdom)|National Physical Laboratory]]}}
|alma_mater        = [[University of Cambridge]]
|doctoral_advisor  = [[John Lennard-Jones]]<ref name=mathgene/>
| doctoral_students= {{Plainlist|
* [[A. David Buckingham]]<ref name=mathgene>{{MathGenealogy|id=154234}}</ref>
* [[Martin Head-Gordon]]<ref>[http://www.iaqms.org/members/headgordon.php Martin Head-Gordon IAQMS page]</ref>
* [[Mark S. Gordon]]<ref>{{cite web | url=https://www.chem.uzh.ch/static/events/GordonSymposium/M_Gordon.html | title=Mark Gordon Conference }}</ref>
* [[Krishnan Raghavachari]]<ref>[https://www.chem.indiana.edu/faculty/krishnan-raghavachari/ Krishnan Raghavachari page]</ref>}}
|known_for         = [[Pariser–Parr–Pople method]]
|influences        =
|influenced        =
| thesis_title = Lone Pair Electrons<ref name=mathgene/>
| thesis_year = 1951
|prizes            = {{Plainlist|
* [[Mayhew Prize]] (1948)
* [[Fellow of the Royal Society|FRS]] (1961)<ref name=frs/>
* [[Irving Langmuir Award]] (1970)
* [[Davy Medal]] (1988)
* [[Wolf Prize in Chemistry]] (1992)
* [[Nobel Prize in Chemistry]] (1998)
* [[Copley Medal]] (2002)
}}
|religion          =
| website = {{URL|nobelprize.org/nobel_prizes/chemistry/laureates/1998/pople-bio.html}}
|footnotes         =
| spouse = {{marriage|Joy Bowers|1952|2002|reason=her death}}
|signature         =
}}

'''Sir John Anthony Pople''' {{postnominals|KBE|FRS}}<ref name=frs/> (31 October 1925&nbsp;– 15 March 2004)<ref name=frs>{{Cite journal | last1 = Buckingham | first1 = A. D. | author-link = A. David Buckingham| doi = 10.1098/rsbm.2006.0021 | title = Sir John Anthony Pople. 31 October 1925 -- 15 March 2004: Elected FRS 1961 | journal = [[Biographical Memoirs of Fellows of the Royal Society]] | volume = 52 | pages = 299–314| year = 2006 | s2cid = 68810170 }}</ref><ref>{{Cite journal | last1 = Gordon | first1 = M. S. | last2 = Kim | first2 = H. J. | last3 = Ratner | first3 = M. A. | doi = 10.1063/1.1955494 | title = John Anthony Pople | journal = [[Physics Today]]| volume = 58 | issue = 4 | pages = 79–80 | year = 2005 |bibcode = 2005PhT....58d..79G | doi-access = free }}</ref> was a British [[theoretical chemistry|theoretical chemist]] who was awarded the [[Nobel Prize in Chemistry]] with [[Walter Kohn]] in 1998 for his development of [[computational chemistry|computational methods]] in [[quantum chemistry]].<ref> [[David Clary| Clary, David C.]] (2024). [https://doi.org/10.1142/13806 Walter Kohn: From Kindertransport and Internment to DFT and the Nobel Prize]. World Scientific Publishing. </ref><ref>{{MacTutor Biography|id=Pople}}</ref><ref>{{Nobelprize}}</ref><ref>{{Cite web |url=http://www.quantum-chemistry-history.com/Pople1.htm |title=Pople's early photo (1950s) |access-date=18 March 2004 |archive-url=https://web.archive.org/web/20080926091720/http://www.quantum-chemistry-history.com/Pople1.htm |archive-date=26 September 2008 |url-status=dead }}</ref><ref>[http://www.cwhonors.org/archives/histories/POPLE.pdf John Pople Oral history (pdf)] {{webarchive|url=https://web.archive.org/web/20081218000552/http://www.cwhonors.org/archives/histories/POPLE.pdf |date=18 December 2008 }}</ref>

==Early life and education==
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]] [[electron]]s.<ref name=mathgene/>

==Career==
After obtaining his PhD, he was a research fellow at [[Trinity College, Cambridge]] and then from 1954 a lecturer in the [[Faculty of Mathematics, University of Cambridge|mathematics faculty at Cambridge]]. In 1958, he moved to the [[National Physical Laboratory, UK|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.<ref name=guardian>{{cite web|url=https://www.theguardian.com/obituaries/story/0,3604,1172894,00.html|title=Obituary Sir John Pople|work=The Guardian|first=Pearce|last=Wright|date=19 March 2004}}</ref> 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.<ref>[http://www.gaussian.com/g_people/pople.htm#more John Pople Chronology at Gaussian.] {{webarchive|url=https://web.archive.org/web/20100724203720/http://www.gaussian.com/g_people/pople.htm |date=24 July 2010 }}</ref>

==Research==
Pople's major scientific contributions were in four different areas:<ref name=frisch>{{cite web|url=http://www.gaussian.com/g_people/pople.htm|title=Reflections on John Pople's Career and Legacy|first=Michael J.|last=Frisch|date=17 March 2004|url-status=dead|archive-url=https://web.archive.org/web/20100724203720/http://www.gaussian.com/g_people/pople.htm|archive-date=24 July 2010|df=dmy-all}}</ref>

===Statistical mechanics of water===
Pople's early paper on the [[statistical mechanics]] of water, according to [[Michael J. Frisch]], "remained the standard for many years".<ref name=frisch/><ref>{{cite journal | last=Pople | first=J. A. | title=Molecular Association in Liquids: II. A Theory of the Structure of Water| journal=[[Proceedings of the Royal Society A]]| volume=205| pages=163–178| year=1951 | doi=10.1098/rspa.1951.0024 | issue=1081 |bibcode = 1951RSPSA.205..163P | s2cid=97458304 }}</ref> This was his thesis topic for his PhD at Cambridge supervised by [[John Lennard-Jones]].<ref name=mathgene/><ref name=guardian/>

===Nuclear magnetic resonance===
In the early days of [[nuclear magnetic resonance]] he studied the underlying theory, and in 1959 he co-authored the textbook ''High Resolution Nuclear Magnetic Resonance'' with [[William G. Schneider|W.G. Schneider]] and H.J. Bernstein.<ref name=frisch/>

===Semi-empirical theory===
He made major contributions to the theory of approximate [[molecular orbital]] (MO) calculations, starting with one identical to the one developed by [[Rudolph Pariser]] and [[Robert G. Parr]] on [[pi electron]] systems, and now called the [[Pariser–Parr–Pople method]].<ref>{{cite journal|doi=10.1002/qua.560382435|last1=Steinborn|first1=E. Otto|last2=Homeier|first2=Herbert H. H.|title=Möbius-Type quadrature of electron repulsion integrals with B functions|url=https://onlinelibrary.wiley.com/doi/10.1002/qua.560382435|journal= [[International Journal of Quantum Chemistry]]|volume=38|pages= 349–371 |year=1990|url-access=subscription}}</ref> Subsequently, he developed the methods of Complete Neglect of Differential Overlap ([[CNDO/2|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.

===Ab initio electronic structure theory===
Pople pioneered the development of more sophisticated computational methods, called [[ab initio quantum chemistry methods]], that use [[Basis sets used in computational chemistry|basis sets]] of either [[Slater type orbital]]s or [[Gaussian orbital]]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]] packages, the [[Gaussian (software)|Gaussian]] suite of programs, including coauthorship of the first version, Gaussian 70.<ref>[http://www.gaussian.com/g_people/pople.htm Gaussian's page on John Pople] {{webarchive|url=https://web.archive.org/web/20100724203720/http://www.gaussian.com/g_people/pople.htm |date=24 July 2010 }}</ref> 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.<ref name=frisch/><ref>{{cite journal | last=Pople | first=J. A.
| title=Theoretical Models for Chemistry| journal=Proceedings of the Summer Research Conference on Theoretical Chemistry, Energy Structure and Reactivity|editor= D. W. Smith | publisher=John Wiley & Sons | location=New York | year=1973 }}</ref> 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.<ref>{{Cite web |url=http://www.q-chem.com/people/pople.html |title=Pople's Q-Chem page |access-date=11 September 2007 |archive-date=18 May 2011 |archive-url=https://web.archive.org/web/20110518062331/http://www.q-chem.com/people/pople.html |url-status=dead }}</ref> 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.<ref name="Giles2004">{{cite journal|last1=Giles|first1=Jim|title=Software company bans competitive users|journal=Nature|volume=429|issue=6989|year=2004|pages=231|issn=0028-0836|doi=10.1038/429231a|pmid=15152213|bibcode=2004Natur.429..231G|doi-access=free}}</ref>

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.<ref>{{cite web|title=AB INITIO Molecular Orbital Theory|url=http://eu.wiley.com/WileyCDA/WileyTitle/productCd-0471812412.html|publisher=Wiley|access-date=8 October 2015}}</ref>

==Awards and honours==
Pople received the [[Wolf Prize in Chemistry]] in 1992, and the [[Nobel Prize in Chemistry]] in 1998.<ref>[http://www.nobel.se/chemistry/laureates/1998/index.html Official homepage of the Nobel Prize in Chemistry in 1998]</ref> He was elected a [[List of Fellows of the Royal Society elected in 1961|Fellow of the Royal Society (FRS) in 1961]].<ref name=frs/> He was made a Knight Commander (KBE) of the [[Order of the British Empire]] in 2003. He was a founding member of the [[International Academy of Quantum Molecular Science]].

An [[Information technology|IT]] room and a scholarship are named after him at [[Bristol Grammar School]], as is a [[supercomputer]] at the [[Pittsburgh Supercomputing Center]].

==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.<ref>[http://www.notablebiographies.com/newsmakers2/2005-La-Pr/Pople-John.html Notable Biographies]</ref> In accordance with his wishes, Pople's Nobel Medal was given to [[Carnegie Mellon University]] by his family on 5 October 2009. He was a Christian.<ref>{{cite journal
 | last = Schaefer
 | first = H. F.
 | title = John A. Pople: scientist and friend
 | journal = Structural Chemistry
 | volume = 36
 | pages = 1535–1538
 | year = 2025
 | issue = 5
 | doi = 10.1007/s11224-025-02504-8
 | bibcode = 2025StrCh..36.1535S
 | doi-access = free
 }}</ref>

== See also ==
* [[Pople diagram]]
* [[Pople notation]]
* [[STO-nG basis sets]]
* [[Unrestricted Hartree–Fock]]
* [[NDDO]]

==References==
{{Reflist}}

==External links==
{{Commons category}}
{{Wikiquote}}
* {{cite web|last1=Mangravite|first1=Andrew  |title=Finding Aid to the Papers of Sir John A. Pople, 1930–2004 (bulk 1965–2000)|date=2007 |url=http://othmerlib.sciencehistory.org/record=b1050222~S6|website=[[Science History Institute]]|quote="Click link to 'Sir John A. Pople finding aid' on landing page to go to full document."}}
* [http://www.osti.gov/accomplishments/pople.html Sir John Pople, Gaussian Code, and Complex Chemical Reactions], from the [[Office of Scientific and Technical Information]], [[United States Department of Energy]]
* {{Nobelprize}} including the Nobel Lecture, 8 December 1998 ''Quantum Chemical Models''

{{Copley Medallists 2001-2050}}
{{Nobel Prize in Chemistry Laureates 1976-2000}}
{{1998 Nobel Prize winners}}
{{Wolf Prize in Chemistry}}

{{Authority control}}

{{DEFAULTSORT:Pople, John Anthony}}
[[Category:1925 births]]
[[Category:2004 deaths]]
[[Category:Alumni of Trinity College, Cambridge]]
[[Category:Theoretical chemists]]
[[Category:British expatriate academics in the United States]]
[[Category:Carnegie Mellon University faculty]]
[[Category:Fellows of the Royal Society]]
[[Category:Foreign associates of the National Academy of Sciences]]
[[Category:Members of the International Academy of Quantum Molecular Science]]
[[Category:Knights Commander of the Order of the British Empire]]
[[Category:Nobel laureates in Chemistry]]
[[Category:British Nobel laureates]]
[[Category:Northwestern University faculty]]
[[Category:People educated at Bristol Grammar School]]
[[Category:People from Burnham-on-Sea]]
[[Category:British physical chemists]]
[[Category:Wolf Prize in Chemistry laureates]]
[[Category:Recipients of the Copley Medal]]
[[Category:English Nobel laureates]]
[[Category:British computational chemists]]
[[Category:Deaths from liver cancer in Illinois]]
[[Category:Scientists of the National Physical Laboratory (United Kingdom)]]