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Updated: May 16, 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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模拟强电场电离的分散基础集的评估,使用时间依赖的配置与复杂的吸收潜力的相互作用来进行模拟.

Andrew S Durden1, H Bernhard Schlegel1

  • 1Department of Chemistry, Wayne State University, Detroit, Michigan 48202, United States.

The journal of physical chemistry. A
|April 2, 2025
PubMed
概括

研究人员优化了模拟强电场电离 (TDCI-CAP) 的扩散基数组. 确定s,p,d和f函数的特定指数,以准确建模角离子化依赖.

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