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Updated: Sep 13, 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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在中估计溶剂极化性和双极性

Marcos Caroli Rezende1, Nicolás Rozas-Castro2, Rodrigo Ormazábal-Toledo3

  • 1Facultad de Química y Biología, Universidad de Santiago de Chile, Santiago 9160000, Chile.

The journal of physical chemistry. A
|July 30, 2025
PubMed
概括

这项研究使用了TD-DFT计算来探索β-胡卜素和聚甲染料的solvatochromic行为. 这些发现提供了一个in silico方法来估计溶剂特性,如极化性和双极性.

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