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Updated: Jul 6, 2025

Multiscale Sampling of a Heterogeneous Water/Metal Catalyst Interface using Density Functional Theory and Force-Field Molecular Dynamics
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非传统的错误取消解释了Hartree-Fock密度函数理论对屏障高度的成功

Bikash Kanungo1, Aaron D Kaplan2, Chandra Shahi3

  • 1Department of Mechanical Engineering, University of Michigan, Ann Arbor, Michigan 48109, United States.

The journal of physical chemistry letters
|January 3, 2024
PubMed
概括

计算化学通常低估了反应能量障碍. 这项研究表明,使用Hartree-Fock密度与半角函数校正错误,改善屏障高度预测.

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