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Updated: May 15, 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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化学动力学的实验量子模拟

Tomas Navickas1,2, Ryan J MacDonell2,3,4, Christophe H Valahu1,2,5

  • 1School of Physics, University of Sydney, Sydney, NSW 2006, Australia.

Journal of the American Chemical Society
|May 14, 2025
PubMed
概括

研究人员使用混合方法展示了化学动态的第一个量子模拟. 这种方法显著减少模拟复杂分子过程的资源需求,加速量子化学应用.

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