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Updated: Jun 23, 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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中等尺度分子模拟法布里-佩罗特振动强合的分子模拟

Tao E Li1

  • 1Department of Physics and Astronomy, University of Delaware, Newark, Delaware 19716, United States.

Journal of chemical theory and computation
|June 24, 2024
PubMed
概括

一种新的计算方法,空腔分子动力学 (CavMD),模拟了复杂系统中的振动强合 (VSC). CavMD准确地模拟了极子散射,并揭示了现实场景中单模近似的局限性.

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