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Updated: Jun 25, 2025

Multiscale Sampling of a Heterogeneous Water/Metal Catalyst Interface using Density Functional Theory and Force-Field Molecular Dynamics
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不确定性意识的第一原则 化学反应网络的探索

Moritz Bensberg1, Markus Reiher1

  • 1Department of Chemistry and Applied Biosciences, ETH Zürich, Vladimir-Prelog-Weg 2, 8093 Zürich, Switzerland.

The journal of physical chemistry. A
|May 24, 2024
PubMed
概括

本研究介绍了一种有效的自动化方法来探索化学反应网络. 它专注于动力学重要反应,降低计算成本,同时保持复杂化学系统的准确性.

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