Chemistry and Quantum Mechanics in 2019: Give Us Insight and Numbers.
Journal
Journal of the American Chemical Society
ISSN: 1520-5126
Titre abrégé: J Am Chem Soc
Pays: United States
ID NLM: 7503056
Informations de publication
Date de publication:
20 02 2019
20 02 2019
Historique:
pubmed:
11
1
2019
medline:
11
1
2019
entrez:
11
1
2019
Statut:
ppublish
Résumé
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.
Identifiants
pubmed: 30629883
doi: 10.1021/jacs.8b13313
pmc: PMC6728125
doi:
Types de publication
Journal Article
Research Support, Non-U.S. Gov't
Langues
eng
Sous-ensembles de citation
IM
Pagination
2814-2824Références
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