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Updated: Mar 12, 2026

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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哪些初始计算方法描述了离子液体蒸汽中的电荷转移? 关于EMIM-OTF的案例研究揭示了边界轨道和电离值

Ivar Kuusik1, Antti Kivimäki2, Vambola Kisand1

  • 1Institute of Physics, University of Tartu Tartu Estonia ivark@ut.ee.

RSC advances
|March 11, 2026
PubMed
概括

本研究比较了密度函数理论 (DFT) 方法,用于分析使用飞行时间质谱的离子液体蒸汽. 在预测[EMIM][OTF]的电子属性方面,PBE-2X功能表现最为一致.

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Electrochemical Systems01:24

Electrochemical Systems

Electrochemical systems provide a fascinating insight into the dynamic interplay of charged species within various phases. One notable example is the interaction between a membrane permeable to K⁺ ions but not to Cl⁻ ions, separating an aqueous KCl solution from pure water. As K⁺ ions diffuse through the membrane, they generate net charges on each phase, leading to a potential difference between them.Similarly, when a piece of Zn is immersed in an aqueous ZnSO₄ solution,...
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Calculations of Electric Potential II

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