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Updated: Feb 10, 2026

Multiscale Sampling of a Heterogeneous Water/Metal Catalyst Interface using Density Functional Theory and Force-Field Molecular Dynamics
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密度函数理论分析素分子结构和光谱

Yijun Zheng1, Yawu Zhang1, Zheyuan Wang1

  • 1The Second Hospital & Clinical Medical School, Lanzhou University, Lanzhou 730030, China.

ACS omega
|February 9, 2026
PubMed
概括

素的电子结构,包括其结合系统和键,是其强大的抗氧化和抗瘤活性的基础. 计算分析确定了关键活性部位,指导未来的药物设计以提高治疗潜力.

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