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

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 calculatio...

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Vydané v:	Journal of the American Chemical Society Ročník 141; číslo 7; s. 2814
Hlavní autori:	Neese, Frank, Atanasov, Mihail, Bistoni, Giovanni, Maganas, Dimitrios, Ye, Shengfa
Médium:	Journal Article
Jazyk:	English
Vydavateľské údaje:	United States 20.02.2019
ISSN:	1520-5126, 1520-5126
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