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         Kohn Walter:     more detail
  1. Walter Kohn
  2. Governments and Politics of the German-Speaking Countries by Walter S. G. Kohn, 1980-06
  3. Women in National Legislatures by Walter S.G. Kohn, 1980-12
  4. Walter Kohn
  5. k·p perturbation theory: Solid- state physics, Electronic band structure, Joaquin Mazdak Luttinger, Walter Kohn, Bloch wave, Perturbation theory (quantum mechanics)
  6. Chicago: Midwestern Giant by walter kohn, 1969-01-01
  7. The university and the nuclear predicament (IGCC policy papers) by Walter Kohn, 1988
  8. Das Märchen vom Elfenbeinernen Turm: Reden und Aufsätze (Lecture Notes in Physics Monographs) (German Edition) by Res Jost, 1996-01-10
  9. Chicago: Midwestern giant (Big cities of America) by Walter Kohn, 1969
  10. Solid-State Physics and Condensed Matter by Walter; et al Kohn, 1966
  11. WOMEN IN NATIONAL LEGISLATURES A Comparitive Study of Six Countries by Walter S. G. Kohn, 1980-01-01
  12. Women in National Legislatures: A Comparative Study of Six Countries by Walter S. G. Kohn, 1980
  13. American Printmakers 1962 Catalogue of an exhibition of 27 contemporary prints by American artists sponsered by the School of Art Syracuse University and held in the galleries of the Joe and Emily Lowe Art Center, January 21 through February 1962 by Harold, Garo Q. Antreasian, Leonard Baskin, Alfred Blaustein, Carroll Cassill, Lee Chesney, Sister Mary Corita, Worden Day, Arthur Deshaies, Ernest Freed, John Paul Jones, Morton Kaish, Misch Kohn, Chaim Koppelman, Jacob Landau, Edward Landon, George Lockwood, Robert Marx, Dean Meeker, Seong Moy, Nathan Oliveira, Gabor Peterdi, Rudy Pozzatti, Andre Racz, Walter Rogalski, Alfred Sessler, Adja Yunkers, ALTMAN, 1962

21. 1998 Kémiai Nobel-díjasai
1998 kémiai nobeldíjasai Egy régebbi Pople-interjú ? Mezey Pál személyesreflexiója walter kohn University of California at Santa Barbara, USA.
http://www.kfki.hu/~cheminfo/hun/olvaso/nobel98/nobel98.html
Walter Kohn University of California
at Santa Barbara, USA John A. Pople Northwestern University,
Evanston, Illinois, USA Walter Kohn
John Pople Walter Kohn
Walter Kohn John Pople
Pople
John A. Pople http://www.nobel.se/foundation/press-prize98.html
San Diego Supercomputer Center
Sun SITE Belgium
Sun SITE Central Europe at RWTH-Aachen
... http://www.nobel.se/announcement-98/chemback98.pdf
http://www.kfki.hu/chemonet/
http://www.ch.bme.hu/chemonet/

22. 1998 Nobel Prize
The nobel Prize citation reads to walter kohn for his development of the densityfunctionaltheory and to John Pople for his development of computational
http://info.phys.cmu.edu/welcome/news/1999/Nobel1998.html

23. Access News Briefs: Computational Chemistry Comes Of Age With Nobel Prize
This year's nobel Prize in Chemistry, awarded to walter kohn and John Pople,affirms and legitimizes the status of the third leg of that tripod.
http://www.ncsa.uiuc.edu/News/Access/Briefs/98Briefs/981102.Nobel-Chem.html
About Us NCSA Alliance TeraGrid Expeditions Atmospheric Discovery Community Codes Performance Engineering Data Quest ... Scientific Workspaces Outreach EOT Community Partnerships Private Sector Program User Information Getting Started Consulting Training Alliance Resources News Access Online data link Newsletter Press Room Access News Brief
Computational Chemistry Comes of Age With Nobel Prize
by Peter Taylor, San Diego Supercomputer Center and Balaji Veeraraghavan, National Center for Supercomputing Applications
The emergence of computational science has added a third manner of performing scientific research. The existing methods were experiment and theory, closely coupled: without theory, there is no way to systematize and analyze the results of experiments; without experiments there is no point in theorizingtheory becomes philosophy, rather than science. Computational approaches provide a third way, often allowing faster and more elaborate tests of theory than would be possible by experiment, but also allowing a much more sophisticated analysis of experiment than theory alone could provide. In this sense we have a tripod: three legs, which provide a much more stable base than two. This year's Nobel Prize in Chemistry, awarded to Walter Kohn and John Pople, affirms and legitimizes the status of the third leg of that tripod. As scientists working to extend the uses of computational science, we are very pleased that these chemists have been recognized at the highest level for their theoretical and computational contributions in a field whose outstanding contributors have long been laboratory chemists.

24. Kimyaokulu - Nobel ödülü Kazanan Bilim Adamlarý
nobel ÖDÜLÜ KAZANAN BILIM ADAMLARI VE YAPTIGI ÇALISMALAR. kohn, walter ABD,Kaliforniya Üniversitesi, Santa Barbara, CA, ABD, d. 1923; ve POPLE, JOHN A
http://www.kimyaokulu.com/bilimin onculeri/nobel/nobel_odulu_kazananlar01.htm
NOBEL ÖDÜLÜ KAZANAN BÝLÝM ADAMLARI VE YAPTIÐI ÇALIÞMALAR YIL YAPILAN ÇALIÞMALAR VE BÝLÝM ADAMLARI HOEGER, ALAN J. Kaliforniya Üniversitesi, Santa Barbara, California, ABD
DÝARMÝD, ALAN G. MAC Pensilvanya Üniversitesi, Philadelplia, ABD
SHIRAKAWA, HÝDEKÝ Tsukuba Üniverditesi, Japonya
Ýletken Polimerlerin Bulunmasý ve geliþtirilmesi
ZEWAÝL, AHMET H. Kaliforniya Teknoloji Enstitüsü, ABD
Femtosaniye spektroskapi kullanarak kimyasal reaksiyonlarda geçiþ durumlarý konusunda yaptýðý çalýþma
KOHN, WALTER A.B.D., Kaliforniya Üniversitesi, Santa Barbara, CA, A.B.D., d. 1923; ve
POPLE, JOHN A. A.B.D., Northwestern Üniversitesi, Evanston, IL, A.S.A, d. 1925:
Walter Kohn’a yoðunluk fonksiyoneli kuramý bulduðu için, John Pople’a, kuantum kimyasýnda hesaplamalý yöntemleri geliþtirdiði için
BOYER, PAUL D. A.B.D., Kaliforniya Üniversitesi, Los Angeles, A.B.D., d. 1918; ve
WALKER, JOHN E. Ýngiltere, Medical Research Council Laboratory of Molecular Biology, Cambridge, United Kingdom, d. 1941; Adenozin Trifosfat (ATP) sentezinin enzimatik mekanizmasýný aydýnlattýklarý için; ve

25. Biolinks Files: Nobel Prize
The nobel Prize winners for 1998 Chemistry walter kohn and John A. Pople Achievementswalter kohn For development of densityfunctional theory.
http://www.biolinks.com/files/nobel/chemistry.html
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The Nobel Prize winners for 1998: Chemistry
Walter Kohn and John A. Pople

Achievements:
Walter Kohn: For development of density-functional theory. It simplifies the mathematical description of the bonding between atoms that make up molecules.
John A. Pople: For developing computer techniques to test the chemical structure and details of matter. Biography: Walter Kohn: Born in Vienna, Austria and British citizen. Professor of the University of California-Santa Barbara. He is 75. John A. Pople: Born in Burnham-on-Sea in Somerset, U.K. and British citizen. Professor of Northwestern University. He is 72. Stories and related links: Official announcement ABC News Coverage Nobel Prize in chemistry goes to researchers in U.S. (CNN coverage) Add a link to this list ... Economics '); document.write(' A Monster owned company

26. Biolinks Files: Nobel Prize
The nobel categories are literature, physics, chemistry, peace, economics, or physiology Peace John Hume and David Trimble Chemistry walter kohn and John A
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The Nobel Prize winners for 1998
Literature: Jose Saramago
Peace: John Hume and David Trimble
Chemistry: Walter Kohn and John A. Pople
Physics: Robert B. Laughlin, Horst L. Stormer and Daniel C. Tsui Economics: Amarthya Sen Medicine: Robert F. Furchgott, Louis J. Ignarro and Ferid Murad Stories and related links: Why U.S. Dominates Science U.S. academia has lock on scientific Nobel prizes Magnet for world's scientists, U.S. dominates Nobels '); document.write(' A Monster owned company

27. Bigchalk: HomeworkCentral: Other (A-L)
Online Article on kohn, walter; World Book Online Article on LANGMUIR, IRVING; Calvin,Melvin (1961); Calvin, Melvin (1961); Crutzen, Paul (1995) (nobel Foundation
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  • World Book Online Article on CALVIN, MELVIN
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  • World Book Online Article on GILBERT, WALTER
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  • 28. Bigchalk: HomeworkCentral: A-L (Chemistry)
    Article on kohn, walter; World Book Online Article on LANGMUIR, IRVING; Calvin, Melvin(1961); Calvin, Melvin (1961); Crutzen, Paul (1995) (nobel Foundation); Ernst
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    ARRHENIUS, SVANTE AUGUST (1903)

  • Arrhenius, Svante August (1903)
  • Arrhenius, Svante August: Biography
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  • 29. NOBEL PRIZE: Chemistry
    Other sites nobel Prize in Chemistry official site; Professor walter kohn Department of Physics at University of California, Santa Barbara;
    http://www.cnn.com/SPECIALS/1998/nobel/chemistry/

    MAIN PAGE
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    Untangling the mystery of electrons
    Walter Kohn John Pople (CNN) For most of the 20th century, scientists have understood that electrons tiny charged particles floating about atoms, which are the building blocks of all matter played a pivotal role in how different chemical compounds reacted to each other. The problem for chemists, however, was in trying to keep track of how all those electrons would behave in any given reaction. That was particularly true when looking at complex molecules, which are made up of many atoms and, thus, even more electrons. The process has been described as trying to model the behavior of a room full of unruly schoolchildren. In 1929, the eminent Nobel laureate Paul Dirac deemed the mathematical equations involved so complex that, he said, no one would ever be able to figure them out. But thanks to Walter Kohn and John Pople , chemists today routinely use computers to track electrons, speeding the development of new drug compounds and allowing astronomers to study the makeup of interstellar matter.

    30. 41 Nobel Laureates Sign Against A War Without International Support
    them are Hans A. Bethe, an architect of the atom bomb; walter kohn, a former In additionto winning nobel prizes, 18 of the signers have received the National
    http://www.commondreams.org/headlines03/0128-01.htm
    Home Newswire About Us Donate ... Archives Headlines
    Published on Tuesday, January 28, 2003 by the New York Times 41 Nobel Laureates Sign Against a War Without International Support by William J. Broad Forty-one American Nobel laureates in science and economics issued a declaration yesterday opposing a preventive war against Iraq without wide international support. The statement, four sentences long, argues that an American attack would ultimately hurt the security and standing of the United States, even if it succeeds. The signers, all men, include a number who at one time or another have advised the federal government or played important roles in national security. Among them are Hans A. Bethe, an architect of the atom bomb; Walter Kohn, a former adviser to the Defense Advanced Research Projects Agency at the Pentagon; Norman F. Ramsey, a Manhattan Project scientist who readied the Hiroshima bomb and later advised NATO; and Charles H. Townes, former research director of the Institute for Defense Analyses at the Pentagon and chairman of a federal panel that studied how to base the MX missile and its nuclear warheads. In addition to winning Nobel prizes, 18 of the signers have received the National Medal of Science, the nation's highest science honor.

    31. Biographies: Winners Of The Nobel Prize In Chemistry
    History of Science History of Chemistry Winners of the nobel Prize in Jerome;Karrer, Paul; Kendrew, John Cowdery; Klug, Aaron; kohn walter; Kroto, Harold W.
    http://www.infochembio.ethz.ch/links/en/history_chem_nobel_bio.html
    Deutsch Links Libraries Publishers Database producers Database hosts ... Organisations Search this website: Website Index Subject Index Impressum
    Chemistry, Biology and related disciplines in the WWW
    Biographies: Winners of the Nobel Prize in Chemistry
    Home Links History of Science History of Chemistry ... Zsigmondy, Richard Adolf

    32. Nobel 98 - 3 - NOVEMBRE 1998
    Translate this page Le Britannique John A. Pople et l'Américain walter kohn ont décroché le prixNobel de Chimie 1998 pour leurs contributions majeures au développement de
    http://www.cite-sciences.fr/actu/numeros/N64_nov98/kiosques/html/nobel3.html
    SCIENCE ACTUALITES - NOVEMBRE 1998 -
    Walter Kohn
    John A. Pople
    Malheureusement "on ne sait résoudre cette équation que pour un très petit nombre de situations physiques; parmi celles qui intéressent le chimiste, seuls les systèmes atomiques ou ioniques à un seul électron (atome d'hydrogène, ion hélium+, etc.) ont une solution mathématiquement exacte. Il est bien évident que le chimiste s'intéresse à des systèmes bien plus complexes, les molécules polyatomiques à plusieurs électrons" , rappelle Alain Strich du laboratoire de chimie quantique de Strasbourg. Seule solution: trouver des méthodes d'approximation qui donnent des résultats satisfaisants tout en simplifiant le problème. Ce que développèrent les deux chercheurs, anciens diplômés en mathématiques. En 1964, Walter Kohn, alors professeur de physique à l'université de Californie, eut l'intuition de prendre en compte, non plus le mouvement de chaque électron, mais le nombre moyen d'électrons présents en chaque point d'un espace donné (la densité électronique). Ce théorème plus connu sous le nom de "théorie de la fonctionnelle de densité" et perfectionné depuis par des dizaines de chercheurs, est aujourd'hui l'un des outils les plus utilisés en chimie moléculaire.

    33. Tw020225--nobel.lecture
    THE FULL STORY. nobel Laureate walter kohn to Speak at Cal State LongBeach on Wednesday. walter kohn, cowinner of the 1998 nobel
    http://www.csulb.edu/divisions/urad/papubs/news2/This_Week_Archives/2002--Jan-Ju
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    ... California State University (CSU) System News THE FULL STORY Nobel Laureate Walter Kohn to Speak
    at Cal State Long Beach on Wednesday
    Walter Kohn, co-winner of the 1998 Nobel Prize in Chemistry, will present the 26th annual Nobel Laureate Lecture on Wednesday sponsored by the Cal State Long Beach College of Natural Sciences and Mathematics and its Student Association. Kohn will hold an informal talk titled "Science and Society" from 10:30-11:30 a.m. in the Long Beach Ballrooms of the University Student Union followed by a general lecture on "Electronic Structure of Matter: Wave Functions and Density Functionals" from 4-5 p.m. in the same location. Kohn and Northwestern University Professor John A. Pople were recognized for their work in quantum chemistry. According to the Royal Swedish Academy of Sciences, "Kohn's theoretical work has formed the basis for simplifying the mathematics in descriptions of the bonding of atoms, a prerequisite for many of today's calculations." He played the leading role in the development of the density functional theory, which has revolutionized scientists' approach to the electronic structure of atoms, molecules and solid materials in physics, chemistry and materials science.

    34. Nobel Prize Winning Chemists
    1998. walter kohn was awarded the nobel Prize in Chemistry on October13, 1998 for his development of the densityfunctional theory.
    http://www.sanbenito.k12.tx.us/district/webpages2002/judymedrano/Nobel Winners/w
    Nobel Prize Winning Chemists Walter Kohn The Nobel Prize In Chemistry 1998 Walter Kohn was awarded the Nobel Prize in Chemistry on October 13, 1998 for his development of the density-functional theory. Walter Kohn is a condensed matter theorist who has made seminal contributions to the understanding of the electronic structure of materials. He played the leading role in the development of the density functional theory, which has revolutionized scientists' approach to the electronic structure of atoms, molecules and solid materials in physics, chemistry and material science.
    Professor Kohn has also made major contributions to the physics of semiconductors, superconductivity, surface physics and catalysis. Back To Main Page

    35. Nobel
    nobelWinning Chemists. Kurt Alder. Sidney Altman. Christian B. Anfinsen. SvanteAugust Arrhenius. William S. Knowles. walter kohn. Sir Harold W. Kroto. Richard Kuhn.
    http://www.sanbenito.k12.tx.us/district/webpages2002/judymedrano/Nobel Winners/n
    Nobel-Winning Chemists Kurt Alder Sidney Altman Christian B. Anfinsen Svante August Arrhenius ... Eduard Buchner Adolf Friedrick Johann Butenandt Melvin Calvin Thomas Robert Cech Hans von Euler-Chelpin John Warcup Cornforth Donald J. Cram Marie Curie Elias James Corey Petrus (Peter) Josephus Wilhelmus Debye Paul J. Crutzen Robert F. Curl, Jr. Johann Deisenhofer Otto Diels ... Dorothy Crowfoot Hodgkin Jacobus Henricus van't Hoff Roald Hoffman Robert Huber Jean Frederic Joliot Irene Joliot-Curie ... Back To Main Page

    36. Press Release: The Nobel Prize In Chemistry 1998
    The Royal Swedish Academy of Sciences has awarded The 1998 nobel Prize in Chemistryin the area of quantum chemistry to. walter kohn, University of California
    http://www.ensta.fr/~muguet/nobel98/NobelChem98.html
    Copy of the announcement page at Nobel Foundation Site with minor modifications.
    Information
    Further information is available at the Royal Swedish
    Academy of Sciences, Information Department,
    Box 50005, SE-104 05 Stockholm, Sweden
    E-mail: info@kva.se , Website: www.kva.se
    This press release is also available in Swedish
    The Royal Swedish Academy of Sciences has awarded
    The 1998 Nobel Prize in Chemistry in the area of quantum chemistry to Walter Kohn , University of California at Santa Barbara, USA and
    John A. Pople
    , Northwestern University, Evanston, Illinois, USA (British citizen). The Laureates have each made pioneering contributions in developing methods that can be used for theoretical studies of the properties of molecules and the chemical processes in which they are involved. Citation:
    "to Walter Kohn for his development of the density-functional theory and to John Pople for his development of computational methods in quantum chemistry." Development of computational methods in chemistry awarded Researchers have long sought methods for understanding how bonds between the atoms in molecules function. With such methods it would be possible to calculate the properties of molecules and the interplay between them. The growth of quantum mechanics in physics at the beginning of the 1900s opened new possibilities, but applications within chemistry were long in coming. It was not practically possible to handle the complicated mathematical relations of quantum mechanics for such complex systems as molecules.

    37. Nobel Prizes In Chemistry
    3. PRIZE YEAR. nobel CHEMISTS. SUPERVISOR. Ph.D. UNIVERSITY. DATES. Age (years).Age at Prize. 1950. 1917 . 84. 1998. kohn, walter. Julian Schwinger. 1948. Harvard.1923 -. 75.
    http://www.chem.yorku.ca/NAMED/NOBEL/CHEM/
    Nobel Prizes in Chemistry
    Department of Chemistry, York University
    4700 Keele Street, Toronto, ONTARIO M3J 1P3, CANADA For suggestions, corrections, additional information, and comments please send e-mails to jandraos@yorku.ca http://www.chem.yorku.ca/NAMED/ NOBEL PRIZE CHEMISTRY YEAR NAMES OF SCIENTISTS NATIONALITY TYPE OF CHEMISTRY Jacobus van't Hoff Dutch physical Emil Fischer German organic Svante Arrhenius Swedish physical Sir William Ramsay British physical Adolf von Baeyer German organic Henri Moissan French inorganic Eduard Buchner German organic/bioorganic Lord Ernest Rutherford British nuclear Wilhelm Ostwald Latvian physical Otto Wallach German organic Marie Curie Polish-French nuclear Victor Grignard French organic Paul Sabatier French organic Alfred Werner German inorganic Theodore Williams Richards American physical Richard Martin Willstatter German organic no prize awarded no prize awarded Fritz Haber German physical/industrial no prize awarded Walther Hermann Nernst German physical Frederick Soddy British nuclear Francis William Aston British analytical Fritz Pregl Slovenian analytical no prize awarded Richard Zsigmondy Austrian physical Theodor Svedberg Swedish physical Heinrich Wieland German organic Adolf Windaus German organic Hans von Euler-Chelpin German bioorganic Arthur Harden British bioorganic Hans Fischer German bioorganic Friedrich Bergius German physical Carl Bosch German physical Irving Langmuir American physical no prize awarded Harold Urey American nuclear Frederic Joliot French nuclear Irene Joliot-Curie French nuclear Peter Debye Dutch physical Sir Walter Haworth

    38. NOBEL PRIZES
    1998 nobel prize winner in chemistry. walter kohn won nobel prizefor his development of the densityfunctional theory. walter kohn.
    http://www.bioscience.org/urllists/nobel.htm
    FRONTIERS IN BIOSCIENCE;
    NOBEL PRIZES
    2000 Nobel prize winner in medicine Arvid Carlsson, Paul Greengard And Eric Kandel jointly won nobel prize for their discoveries in signal transduction in the nervous system ARVID CARLSSON Born: January 25, 1923
    Place of birth: Uppsala, Sweden
    Residence: Sweden
    Affiliation: Department of Pharmacology, University of Göteborg Medicine
    Address: Department of Pharmacology University of Göteborg Medicinaregatan 7 Box 431, SE-405 30 Göteborg, Sweden
    Tel: +46 31-773 34 35
    Fax: +46 31-82 17 95
    E-mail: arvid.carlsson@pharm.gu.se 2000 Nobel prize winner in medicine Arvid Carlsson, Paul Greengard And Eric Kandel jointly won nobel prize for their discoveries in signal transduction in the nervous system PAUL GREENGARD Born: December 11, 1925
    Place of birth: New York, NY, USA Residence: New York, USA Affiliation: Laboratory of Molecular and Cellular Neuroscience, Rockefeller University Address: Laboratory of Molecular and Cellular Neuroscience The Rockefeller University 1230 York Avenue, New York, NY 10021, USA E-mail: greengd@rockvax.rockefeller.edu

    39. Autobiography Of Walter Kohn
    walter kohn. I have browsed in previous volumes of Les Prix nobel and I know thatthere are others whose eventual destinies were foreshadowed early in their
    http://www.quantum-chemistry-history.com/Nobel/Koh.htm
    WALTER KOHN
    I was naturalized as an American citizen in 1957 and this has been my primary self-identity ever since. But, like many other scientists, I also have a strong sense of global citizenship, including especially Canada, Denmark, England, France and Israel, where I have worked and lived with a family for considerable periods, and where I have some of my closest friends.
    My feelings towards Austria, my native land, are – and will remain – very painful. They are dominated by my vivid recollections of 1 1/2 years as a Jewish boy under the Austrian Nazi regime, and by the subsequent murder of my parents, Salomon and Gittel Kohn, of other relatives and several teachers, during the holocaust. At the same time I have in recent years been glad to work with Austrians, one or two generations younger than I: Physicists, some teachers at my former High School and young people (Gedenkdiener) who face the dark years of Austria's past honestly and constructively.
    On another level, I want to mention that I have a strong Jewish identity and – over the years – have been involved in several Jewish projects, such as the establishment of a strong program of Judaic Studies at the

    40. Kutzelnigg On The Nobel Prize Of 1998 - Component Of : Early Ideas In The Histor
    Translate this page Während unter Experten wohl Konsens darüber besteht, daß ein nobel-Preis fürdie Ab sind, wobei der Zusammenhang zu den Arbeiten von walter kohn doch eher
    http://www.quantum-chemistry-history.com/Kutz_Dat/NobelKutz.htm
    Werner Kutzelnigg
    The following article comes
    from the journal
    Nachr. Chem. Tech. Lab.
    Preamble from the editor :
    Nobelpreise für Chemie und Medizin 1998.
    Für ihre bahnbrechenden Beiträge zur Theoretischen Chemie wurden in diesem Jahr die Wissenschaftler John A. Pople (Evanston) und Walter Kohn (Santa Barbara) mit dem Nobelpreis für Chemie geehrt. Mit dem Nobelpreis für Physiologie und Medizin wurden die Amerikaner R. Furchgott (New York), und Ferid Murad (Houston) und Louis J. Ignarro (Los Angeles) zu gleichen Teilen ausgezeichnet, für den Nachweis, daß NO als gasförmiger Botenstoff im kardiovaskulären System wirkt.
    Quantenchemie.
    W. Kutzelnigg, Bochum
      Theoretische Chemiker haben schon des öfteren Nobelpreise erhalten, z.B. L. Pauling, R.S. Mulliken. R. Hoffmann, K. Fukui oder R. Marcus. Ein besonders wichtiges Teilgebiet der Theoretischen Chemie, nämlich die numerische Ab-initio-Quantenchemie ist aber bisher noch nicht durch einen Nobelpreis ausgezeichnet worden.
      Die Aufgabe dieses Forschungsgebiets besteht darin, ausgehend von der Vielteilchenquantenmechanik durch aufwendige numerische Verfahren die Strukturen und Eigenschaften von Molekülen sowie ihre Wechselwirkung und chemische Reaktionen unter zu Einsatz von Computern zu berechnen. Die Bezeichnung "ab initio" bedeutet dabei, daß nur Naturkonstanten eingehen, aber (anders als bei den semiempirischen Methoden) keine an experimentelle Daten anpaßbaren Parameter.

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