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Updated: Jun 10, 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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通过双描述器评估DFT模拟液态水与水合电子的化学活性

William R Borrelli1, Xiaoyan Liu1, Benjamin J Schwartz1

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

Journal of chemical theory and computation
|October 15, 2024
PubMed
概括

双描述符有效地描述了模拟液态水中的反应性. 某些密度函数理论函数,如SCAN0,预测水具有高度反应性,通过质子抽象导致快速过量电子反应.

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