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Updated: Jul 23, 2025

Multiscale Sampling of a Heterogeneous Water/Metal Catalyst Interface using Density Functional Theory and Force-Field Molecular Dynamics
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半古典的多态动力学为六个相结合的O+O2状态

Farideh Badichi Akher1, Yinan Shu1, Zoltan Varga1

  • 1Department of Chemistry, Chemical Theory Center and Minnesota Supercomputing Institute, University of Minnesota, Minneapolis, Minnesota 55455-0431, United States.

Journal of chemical theory and computation
|July 13, 2023
PubMed
概括

新的深度神经网络方法准确地模拟高能O2-O碰撞,用于超音速车辆流. 这通过有效计算潜在能量表面和状态合,提高了对热能和热流的理解.

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