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Updated: Jul 9, 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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灵活的基于DMRG的框架,用于无和的振动计算

Nina Glaser1, Alberto Baiardi1, Markus Reiher1

  • 1Department of Chemistry and Applied Biosciences, ETH Zurich, Vladimir-Prelog-Weg 2, 8093 Zurich, Switzerland.

Journal of chemical theory and computation
|December 7, 2023
PubMed
概括

我们开发了一种新的n-模式振动密度矩阵重规范化组 (vDMRG) 方法,用于研究无和的分子. 这种方法可以有效地计算像甲基洛西兰这样复杂的系统的振动频率.

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