| 词条 | Robert Parr |
| 释义 |
CareerParr received an A. B. degree magna cum laude from Brown University in 1942, and then entered the University of Minnesota, receiving a Ph.D. in physical chemistry in 1947. He joined the faculty at Minnesota upon receiving his Ph.D. and remained there one year. In 1948 he moved to the Carnegie Institute of Technology (now Carnegie Mellon University) in Pittsburgh, Pennsylvania, becoming a full professor in 1957. In 1962 he moved to Johns Hopkins University in Baltimore, Maryland, and in 1974 to the University of North Carolina at Chapel Hill, where he received appointment to an endowed professorship in 1990 and where he last taught. Achievements and awardsWorking with DuPont chemist Rudolph Pariser, Parr developed a method of computing approximate molecular orbitals for pi electron systems, published in 1953. Since an identical procedure was derived by John A. Pople the same year, it is generally referred to as the Pariser-Parr-Pople method or PPP method. The PPP method differed from existing structural chemistry thinking (which advocated maximum overlap principle) by advancing the concept of zero differential overlap approximation. By 1978 Parr had realized that density functional theory (DFT) would be extremely useful in quantitative calculations of chemical and biological systems, especially those with high molecular weights. In 1988 Parr, Weitao Yang and Chengteh Lee produced an improved DFT method which could approximate the correlation energy of systems. The LYP functional theory is now one of the most-often cited papers in the chemical literature. In 1963 Parr published Quantum Theory of Molecular Electronic Structure, one of the first books to apply quantum theory to chemical systems. In 1989 he and Yang published Density Functional Theory of Atoms and Molecules, now considered the basic textbook on DFT. Awards and honors
References1. ^{{cite journal|last1=Ayers|first1=Paul|last2=Yang|first2=Weitao|title=Robert G. Parr (1921-2017)|journal=Angewandte Chemie International Edition|volume=56|issue=36|year=2017|pages=10639–10639|issn=14337851|doi=10.1002/anie.201705477}} {{Authority control}}{{DEFAULTSORT:Parr, Robert}}2. ^{{cite web | url=http://www.iaqms.org/members/parr.php | title=His International Academy of Quantum Molecular Science page | accessdate=2017-09-12}} 3. ^{{cite web | url=http://www.legacy.com/obituaries/heraldsun/obituary.aspx?pid=184743785 | title=Robert Parr Obituary - Chapel Hill, NC - The Herald Sun | accessdate=2017-09-12}} 4. ^{{cite web | url=https://www.acs.org/content/acs/en/funding-and-awards/awards/national/bytopic/irving-langmuir-award-in-chemical-physics.html | title=Irving Langmuir Award in Chemical Physics | publisher=American Chemical Society | accessdate=2017-09-12}} 5. ^1 2 3 4 {{cite journal|title=2009 ACS NATIONAL AWARD WINNERS|journal=Chemical & Engineering News|volume=87|issue=3|year=2009|pages=72–76|issn=0009-2347|doi=10.1021/cen-v087n003.p072}} 12 : 1921 births|2017 deaths|Brown University alumni|University of Minnesota alumni|Guggenheim Fellows|American physical chemists|Theoretical chemists|Carnegie Mellon University faculty|Members of the United States National Academy of Sciences|International Academy of Quantum Molecular Science members|Foreign Fellows of the Indian National Science Academy|Computational chemists |
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