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Updated: Jul 23, 2025

Vibrational Spectra of a N719-Chromophore/Titania Interface from Empirical-Potential Molecular-Dynamics Simulation, Solvated by a Room Temperature Ionic Liquid
08:54

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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强力场的精细化,用于复制离子液体的实验红外光谱

András Szabadi1,2, Aleksandar Doknic3, Jonathan Netsch1

  • 1Department of Computational Biological Chemistry, Faculty of Chemistry, University of Vienna, Währingerstr. 17, A-1090 Vienna, Austria. christian.schroeder@univie.ac.at.

Physical chemistry chemical physics : PCCP
|July 17, 2023
PubMed
概括

极化力场为模拟离子液体的红外光谱提供了准确性和计算成本的平衡. 仔细考虑气态到液态相转变对于可靠的光谱分析至关重要.

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