Computational Study of Hydrogen Atom Transfer in the Reaction of Quercetin with Hydroxyl Radical

Hydrogen atom transfer (HAT), a concerted charge transfer involving two elementary particles, a proton and an electron, plays a key role in many areas of chemistry and biochemistry. A molecular dynamics study based on density functional theory was performed to investigate the reaction mechanism of h...

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Bibliographic Details

Published in:	Hydrogen
Main Authors:	David Vuzem, Viktor Pilepić
Format:	Article
Language:	English
Published:	MDPI AG 2025-06-01
Subjects:	HAT PCET intrinsic bond orbitals quercetin hydroxyl radical molecular dynamics
Online Access:	https://www.mdpi.com/2673-4141/6/2/39