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Updated: Jun 13, 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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在TIP4P/2005水溶液中对OH-进行非极化力场的包装,用修正的希尔什菲尔德电荷来处理水溶液

Marcos de Lucas1, Samuel Blazquez1, Jacobo Troncoso2

  • 1Departamento de Química Física I, Fac. Ciencias Químicas, Universidad Complutense de Madrid, 28040 Madrid, España.

The journal of physical chemistry letters
|September 9, 2024
PubMed
概括

这项研究引入了水中氧化离子 (OH-) 的新模型,改进了氧化溶液的模拟. 该模型在各种条件下准确预测密度和粘度等溶液性质.

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

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

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