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Updated: Jun 18, 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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第一个原理 分子在金属表面的非交互动力学与振动合的电子转移

Gang Meng1, James Gardner2, Nils Hertl2

  • 1Key Laboratory of Precision and Intelligent Chemistry, Department of Chemical Physics, <a href="https://ror.org/04c4dkn09">University of Science and Technology of China</a>, Hefei, Anhui, China.

Physical review letters
|August 2, 2024
PubMed
概括

这项研究提出了一种新的计算方法,用于模拟金属表面的分子动力学,准确地捕捉电子转移和没有经验参数的非adiabatic效应. 该方法提高了对一氧化碳从黄金表面散射中振动能量损失的理解.

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Multiscale Sampling of a Heterogeneous Water/Metal Catalyst Interface using Density Functional Theory and Force-Field Molecular Dynamics10:52

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