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Updated: Sep 2, 2025

Synthesis and Performance Characterizations of Transition Metal Single Atom Catalyst for Electrochemical CO2 Reduction
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Synthesis and Performance Characterizations of Transition Metal Single Atom Catalyst for Electrochemical CO2 Reduction

Published on: April 10, 2018

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ニッケル・カタライズド・C・O カップリングの小型文献データセットであるNiCOlitから得られた機械学習の利回り予測

Jules Schleinitz1, Maxime Langevin2,3, Yanis Smail4

  • 1LBM, Département de Chimie, École Normale Supérieure, PSL University, Sorbonne Université, CNRS, 75005 Paris, France.

Journal of the American Chemical Society
|August 8, 2022
PubMed
まとめ

合成反応の産出量を予測することは,公表されたデータで困難です. 最適化詳細と化学知識を組み込むことで 限られたデータであっても 機械学習モデルの予測が改善されます

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Kinetics describes the rate and path by which a reaction occurs. In contrast, thermodynamics deals with state functions and describes the properties, behavior, and components of a system. It is not concerned with the path taken by the process and cannot address the rate at which a reaction occurs. Although it does provide information about what can happen during a reaction process, it does not describe the detailed steps of what appears on an atomic or a molecular level. On the other hand,...
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