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Updated: May 7, 2026

Multiscale Sampling of a Heterogeneous Water/Metal Catalyst Interface using Density Functional Theory and Force-Field Molecular Dynamics
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Multiscale Sampling of a Heterogeneous Water/Metal Catalyst Interface using Density Functional Theory and Force-Field Molecular Dynamics

Published on: April 12, 2019

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在Python中使用量子力学和机器学习方法的MLatom软件生态系统进行表面跳动动力学

Lina Zhang1, Sebastian V Pios2, Mikołaj Martyka3

  • 1College of Chemistry and Chemical Engineering, Xiamen University, Xiamen, Fujian 361005, China.

Journal of chemical theory and computation
|June 5, 2024
PubMed
概括

我们介绍了MLatom@XACS,这是一个开源软件,用于使用机器学习和量子力学模拟非adiabatic动态. 它有效地复制分子异构化产量,使复杂化学反应的快速分析成为可能.

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Shortly after de Broglie published his ideas that the electron in a hydrogen atom could be better thought of as being a circular standing wave instead of a particle moving in quantized circular orbits, Erwin Schrödinger extended de Broglie’s work by deriving what is now known as the Schrödinger equation. When Schrödinger applied his equation to hydrogen-like atoms, he was able to reproduce Bohr’s expression for the energy and, thus, the Rydberg formula governing hydrogen spectra. Schrödinger...
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