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Updated: Jan 12, 2026

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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债券基准:对DFT函数的焦点分析和评估

Erica C Mitchell1, Lucas Azevedo Santos2, Pascal Vermeeren2

  • 1Center for Computational Quantum Chemistry, University of Georgia, Athens, Georgia, USA.

Journal of computational chemistry
|November 8, 2025
PubMed
概括

这项研究对键的密度函数近似进行了基准测试. 甲基混合物M06-2X和分散校正的GGAsBLYP-D3 (BJ) /BLYP-D4在结相互作用方面表现出色.

关键词:
结合集群理论结合集群理论密度函数理论密度函数理论焦点点分析分析的焦点点.债券基准指标的基准价格

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