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Updated: Jun 4, 2025

Vibrational Spectra of a N719-Chromophore/Titania Interface from Empirical-Potential Molecular-Dynamics Simulation, Solvated by a Room Temperature Ionic Liquid
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Vibrational Spectra of a N719-Chromophore/Titania Interface from Empirical-Potential Molecular-Dynamics Simulation, Solvated by a Room Temperature Ionic Liquid

Published on: January 25, 2020

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通过环聚合物分子动力学确定11原子反应的速率系数,基于27维的潜在能量表面:anti-CH3CHOO和H2OO之间的反应

Lijie Liu1,2, Yanlin Fu2, Hao Wu2

  • 1Department of Chemical Physics, University of Science and Technology of China, Hefei 230026, China.

The journal of physical chemistry letters
|January 2, 2025
PubMed
概括

这项研究为抗甲基氧化甲 (anti-CH3CHOO) 与水的反应提供了准确的速率系数. 这些发现对于了解大气化学和Criegee中间体在空气质量中的作用至关重要.

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