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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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灵活的全原子系统在任意场的离子流动性计算使用两个温度理论

Farah Mubas-Sirah1, Viraj D Gandhi1,2, Mohsen Latif1

  • 1Department of Mechanical Engineering, Indiana University - Purdue University Indianapolis, Indianapolis, IN, USA. clarriba@iupui.edu.

Physical chemistry chemical physics : PCCP
|January 16, 2024
PubMed
概括

这项研究引入了一种用于在高电场下进行离子移动性光谱 (IMS) 计算的新方法. 增强方法考虑了离子结构的变化,改善了对大型有机离子的实验数据的一致性.

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