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Updated: Jun 22, 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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HF-DFT如何实现水的化学精度?

Aaron D Kaplan1, Chandra Shahi2, Raj K Sah3

  • 1Materials Science Division, Lawrence Berkeley National Laboratory, Berkeley, California 94720, United States.

Journal of chemical theory and computation
|June 28, 2024
PubMed
概括

调查水密度函数近似的错误显示,SCAN@HF通过取消错误来实现化学准确性. 这种非常规的错误取消对于各种分子性质是可靠的.

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