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Updated: Jul 11, 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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振动热浴配置与半静态扰动理论的相互作用,使用波器或VSCF模态

Henry K Tran1, Timothy C Berkelbach1

  • 1Department of Chemistry, Columbia University, New York, New York 10027, USA.

The Journal of chemical physics
|November 15, 2023
PubMed
概括

振动热浴配置交互 (VHCI) 方法现在通过克服内存瓶来有效处理更大的系统. 这种进步允许高精度的振动结构计算,并可控制随机误差.

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