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...

詳細記述

書誌詳細

出版年:	Hydrogen
主要な著者:	David Vuzem, Viktor Pilepić
フォーマット:	論文
言語:	英語
出版事項:	MDPI AG 2025-06-01
主題:	HAT PCET intrinsic bond orbitals quercetin hydroxyl radical molecular dynamics
オンライン･アクセス:	https://www.mdpi.com/2673-4141/6/2/39