Machine-learned dynamic disorder of electron transfer coupling

Electron transfer (ET) is a fundamental process in chemistry and biochemistry, and electronic coupling is an important determinant of the rate of ET. However, the electronic coupling is sensitive to many nuclear degrees of freedom, particularly those involved in intermolecular movements, making its...

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Veröffentlicht in:	The Journal of chemical physics 2023-07, Vol.159 (3)
Hauptverfasser:	Wang, Yi-Siang, Wang, Chun-I, Yang, Chou-Hsun, Hsu, Chao-Ping
Format:	Artikel
Sprache:	eng
Schlagworte:	Charge transport Electron transfer Machine learning Molecular dynamics Naphthalene Translational motion
Online-Zugang:	Volltext
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