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Updated: Jul 2, 2025

Multiscale Sampling of a Heterogeneous Water/Metal Catalyst Interface using Density Functional Theory and Force-Field Molecular Dynamics
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Published on: April 12, 2019

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通过DFT模拟的水合电子的部分摩尔溶解体积

William R Borrelli1, Kenneth J Mei1, Sanghyun J Park1

  • 1Department of Chemistry and Biochemistry, University of California, Los Angeles, Los Angeles, California 90095-1569, United States.

The journal of physical chemistry. B
|February 29, 2024
PubMed
概括

密度函数理论 (DFT) 对水合电子的模拟显示,与实验相比,即使在大型系统大小中,其部分摩尔体积也被严重低估. 这表明模拟的水化结构中的不准确性.

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