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Updated: Jan 15, 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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选择你的水平明智:评估密度函数和分散纠正金属碳烯化合物

Vinícius Glitz1, Vinícius Capriles Port1, Ebbe Nordlander2

  • 1Departamento de Química, Universidade Federal de Santa Catarina, Florianópolis, Brazil.

Journal of computational chemistry
|October 10, 2025
PubMed
概括

我们对金属碳烯基基的54种计算方法进行了基准测试. TPSSh ((D3zero) 和r2SCAN ((D3BJ,D4) 函数为预测结构和属性提供了最佳的准确性和效率.

关键词:
DLPNO-CCSD ((T) 的意思) 是指一个在 KS-DFTT 中.分散的纠正,分散的纠正.(I) (I) 在(I) (I) (I) (I) (I) (I) (I) (I) (I) (I) (I) (I) (I) (I) (I) (I) (I) (I) (I) (I) (I) (I) (I) (I) (I) (I) (I) (I) (I) (I) (I) (I) (I) (I) (I) (I) (I) (I) (I) (I) (I) (I) (I) (I) (I) (I) (I) (I)

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Polymers: Molecular Weight Distribution

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The hemoglobin in the blood, the chlorophyll in green plants, vitamin B-12, and the catalyst used in the manufacture of polyethylene all contain coordination compounds. Ions of the metals, especially the transition metals, are likely to form complexes.
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Metal ions can be separated from one another by complexation with organic ligands–the chelating agent– to form uncharged chelates. Here, the chelating agent must contain hydrophobic groups and behave as a weak acid, losing a proton to bind with the metal. Since most organic ligands used in this process are insoluble or undergo oxidation in the aqueous phase, the chelating agent is initially added to the organic phase and extracted into the aqueous phase. The metal-ligand complex is...
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