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  Chemistry and Quantum Mechanics in 2019: Give Us Insight and Numbers

Neese, F., Atanasov, M., Bistoni, G., Maganas, D., & Ye, S. (2019). Chemistry and Quantum Mechanics in 2019: Give Us Insight and Numbers. Journal of the American Chemical Society, 141(7), 2814-2824. doi:10.1021/jacs.8b13313.

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Genre: Journal Article

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 Creators:
Neese, Frank1, Author           
Atanasov, Mihail2, 3, Author           
Bistoni, Giovanni4, Author           
Maganas, Dimitrios5, Author           
Ye, Shengfa6, Author           
Affiliations:
1Research Department Neese, Max-Planck-Institut für Kohlenforschung, Max Planck Society, ou_2541710              
2Research Group Atanasov, Max-Planck-Institut für Kohlenforschung, Max Planck Society, ou_2541704              
3Institute of General and Inorganic Chemistry, Bulgarian Academy of Sciences, Akad.G.Bontchevstr, Bl.11, 1113 Sofia, Bulgaria, ou_persistent22              
4Research Group Bistoni, Max-Planck-Institut für Kohlenforschung, Max Planck Society, ou_2541703              
5Research Group Manganas, Max-Planck-Institut für Kohlenforschung, Max Planck Society, ou_2541709              
6Research Group Ye, Max-Planck-Institut für Kohlenforschung, Max Planck Society, ou_2541708              

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 Abstract: This Perspective revisits Charles Coulson’s famous statement from 1959 “give us insight not numbers” in which he pointed out that accurate computations and chemical understanding often do not go hand in hand. We argue that today, accurate wave function based first-principle calculations can be performed on large molecular systems, while tools are available to interpret the results of these calculations in chemical language. This leads us to modify Coulson’s statement to “give us insight and numbers”. Examples from organic, inorganic, organometallic and surface chemistry as well as molecular magnetism illustrate the points made.

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Language(s): eng - English
 Dates: 2018-12-132019-01-102019-02-20
 Publication Status: Published in print
 Pages: 11
 Publishing info: -
 Table of Contents: -
 Rev. Type: Peer
 Identifiers: DOI: 10.1021/jacs.8b13313
 Degree: -

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Title: Journal of the American Chemical Society
  Other : JACS
  Abbreviation : J. Am. Chem. Soc.
Source Genre: Journal
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Publ. Info: Washington, DC : American Chemical Society
Pages: - Volume / Issue: 141 (7) Sequence Number: - Start / End Page: 2814 - 2824 Identifier: ISSN: 0002-7863
CoNE: https://pure.mpg.de/cone/journals/resource/954925376870