Quantum chemical calculations for reaction prediction in the development of synthetic methodologies

Quantum chemical calculations have been used in the development of synthetic methodologies to analyze the reaction mechanisms of the developed reactions. Their ability to estimate chemical reaction pathways, including transition state energies and connected equilibria, has led researchers to embrace...

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Veröffentlicht in:	Chemical science (Cambridge) 2023-11, Vol.14 (42), p.1161-11616
Hauptverfasser:	Hayashi, Hiroki, Maeda, Satoshi, Mita, Tsuyoshi
Format:	Artikel
Sprache:	eng
Schlagworte:	Chemical reactions Chemistry Mathematical analysis Quantum chemistry Reaction mechanisms
Online-Zugang:	Volltext
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