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Updated: Jul 5, 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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来自动力学理论和分子动力学模拟的HeHBr复合物的PES和运输特性

Fatemeh Aghababaei1, Ebrahim Nemati-Kande1

  • 1Department of Physical Chemistry, Chemistry Faculty, Urmia University, Urmia, Iran. e.nemati@urmia.ac.ir.

Physical chemistry chemical physics : PCCP
|January 22, 2024
PubMed
概括

这项研究计算了HeHBr范德瓦尔斯潜力和传输特性,如粘度和扩散系数. 结果显示了方法之间的一致性,Vashishta模型在模拟中提高了扩散精度.

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