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Updated: May 3, 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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影子激发状态分子动力学与 ΔSCF 方法.

O Jonathan Fajen1,2,3, Oscar Grånäs4, Todd J Martínez1,2

  • 1Department of Chemistry and PULSE Institute, Stanford University, Stanford, California 94305, USA.

The Journal of chemical physics
|March 5, 2026
PubMed
概括

我们使用密度函数理论开发了一种新的影子激发状态分子动力学 (ESMD) 方法. 这种方法提高了激发状态动态模拟的计算效率,稳定性和稳定性.

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