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Updated: Jul 26, 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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在新的全球HCO (X2A') 潜在能量表面上的C (3P) + OH (X2P) 反应的动力学

Lulu Zhang1, Juan Zhao1, Lifei Wang1

  • 1School of Science, Shandong Jiaotong University, 250357 Jinan, China.

The Journal of chemical physics
|June 12, 2023
PubMed
概括

这项研究为HCO基提供了精确的潜在能量表面 (PES),这对于理解化学反应至关重要. 新的PES准确地预测了反应动力学和立体动力学,为分子相互作用提供了更深入的见解.

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