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Updated: Jun 25, 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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价值电离和卫星转换的参考能量

Antoine Marie1, Pierre-François Loos1

  • 1Laboratoire de Chimie et Physique Quantiques (UMR 5626), Université de Toulouse, CNRS, UPS, Toulouse 31062, France.

Journal of chemical theory and computation
|May 22, 2024
PubMed
概括

本研究引入了准确的计算方法,用于在原子和分子电离谱中建模"卫星"过渡. 这些方法为评估各种量子化学技术的性能提供了可靠的参考数据.

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