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Updated: May 21, 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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用密度函数理论和机器学习对碳基四键催化物的催化性能

Yanjiang Wang1, Wen-Kai Chen1, Yanli Zeng1

  • 1College of Chemistry and Materials Science, Hebei Key Laboratory of Inorganic Nano-materials, Hebei Normal University, Shijiazhuang, 050024, China.

Chemistry (Weinheim an der Bergstrasse, Germany)
|March 19, 2025
PubMed
概括

本研究使用密度函数理论 (DFT) 和机器学习 (ML) 建立了基于碳的四键催化剂的结构属性关系. 结果显示,取电子组增强了催化活性,为高效的有机催化提供了一个新的设计策略.

关键词:
基于碳的四键催化剂.密度函数理论密度函数理论机器学习是机器学习.结构与财产关系的关系

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