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Updated: Jun 8, 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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高频调整器:一个全新的全维潜在能量表面,以及对振动状态的严格的12D量子计算

Jia Li1, Patricia Vindel-Zandbergen2,3, Jun Li1

  • 1School of Chemistry and Chemical Engineering & Chongqing Key Laboratory of Chemical Theory and Mechanism, Chongqing University, Chongqing 401331, China.

The journal of physical chemistry. A
|November 1, 2024
PubMed
概括

研究人员开发了一种新的,高精度的12维潜在能量表面 (PES) 用于化 (HF) 剪裁器. 这种改进的 PES 增强了对高频三元体振动的理论预测,推动了对结系统的研究.

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Published on: April 8, 2020

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Published on: May 27, 2020

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