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Updated: Jul 8, 2025

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

Published on: April 12, 2019

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粗粒度水模型能否捕捉出疏水效应的关键物理特征?

Kuntal Ghosh1, Timothy D Loose1, Gregory A Voth1

  • 1Department of Chemistry, Chicago Center for Theoretical Chemistry, James Franck Institute, and Institute for Biophysical Dynamics, The University of Chicago, Chicago, Illinois 60637, USA.

The Journal of chemical physics
|December 11, 2023
PubMed
概括

具有三体相互作用的粗粒度 (CG) 水模型准确地捕获了疏水效应. 自下而上的CG模型显示出对疏水性的定量研究有希望,尽管-分解需要进一步研究.

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